A Comparative Study on Information Theoretic Approach for Atomic and Molecular Systems
Publication date: Available online 3 April 2020Source: Computational and Theoretical ChemistryAuthor(s): Suman Hazra (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 4, 2020 Category: Chemistry Source Type: research

A multireference coupled cluster theory based on quantum electrodynamics: Physical aspects of open-shell treatment
Publication date: Available online 2 April 2020Source: Computational and Theoretical ChemistryAuthor(s): Sambhu N. Datta (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 4, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2020 Category: Chemistry Source Type: research

The bonds and aromaticities of [NgBxOy]+ (Ng = Ar, Kr and Xe; x = 3–5, y = 5–7)
Publication date: 1 June 2020Source: Computational and Theoretical Chemistry, Volume 1179Author(s): Zhengguo Huang, Yajie Guo, Yuqing Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2020 Category: Chemistry Source Type: research

Probing Au⋯O and Au⋯P regium bonding interaction in AuX (X = F, Cl, Br)⋯RPHOH (R = CH3, F, CF3, NH2, CN) complexes
Publication date: 1 June 2020Source: Computational and Theoretical Chemistry, Volume 1179Author(s): Fengxiang Zhou, Yuan Liu, Zhaoxu Wang, Qingyuan Yang, Baishu Zheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2020 Category: Chemistry Source Type: research

Study of gas-phase reactions within the modified Marcus model. III. CH4 + CH3 → CH3 + CH4. 250–2000 K
Publication date: 1 June 2020Source: Computational and Theoretical Chemistry, Volume 1179Author(s): Igor Romanskii (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2020 Category: Chemistry Source Type: research

Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells
Publication date: Available online 29 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Asif Mahmood, Ahmad Irfan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 30, 2020 Category: Chemistry Source Type: research

Probing Au···O and Au···P regium bonding interaction in AuX (X = F, Cl, Br)···RPHOH (R= CH3, F, CF3, NH2, CN) complexes
Publication date: Available online 27 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Fengxiang Zhou, Yuan Liu, Zhaoxu Wang, Qingyuan Yang, Baishu Zheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 29, 2020 Category: Chemistry Source Type: research

The bonds and aromaticities of [NgBxOy]+ (Ng = Ar, Kr and Xe; x = 3 ∼ 5, y = 5 ∼ 7)
Publication date: Available online 27 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Zhengguo Huang, Yajie Guo, Yuqing Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 29, 2020 Category: Chemistry Source Type: research

Ground state potential energy surface of Methanimine plus 3NH reaction: Rates of atmospheric reactions and validated mechanisms
Publication date: Available online 27 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Reza Zareipour, Morteza Vahedpour (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 29, 2020 Category: Chemistry Source Type: research

Rate rules for hydrogen abstraction reaction kinetics of alkenes from allylic sites by HO2 radical
Publication date: Available online 22 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Xiao-Mei Cao, Ze-Rong Li, Jing-Bo Wang, Xiang-Yuan Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 24, 2020 Category: Chemistry Source Type: research

Oxetan-3-one pyrolysis from the perspective of multireference approaches
Publication date: Available online 20 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Katarzyna Pustuła, Anna Płonka, Marcin Makowski (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2020 Category: Chemistry Source Type: research

Study of gas-phase reactions within the modified Marcus model. III. CH4 + CH3 → CH3 + CH4. 250 - 2000 K
Publication date: Available online 18 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Igor Romanskii (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Structural background of fast nonradiative deexcitation of benzo[cd]indole polymethine dyes
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Andrii V. Kulinich, Alexander A. Ishchenko (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Electronic structure and stability of Al6CMn (M = Li, Na, k; n = 2, 4, 6) clusters
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Tao Zhou, Li Ma, Hongshan Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Density functional study of PdaCubAuc (a + b + c = 7) clusters: Geometry, electronic and H2 physisorption properties
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Shuang Zhao, Zhe Zhao, Kaisheng Yao, Hui Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 17, 2020 Category: Chemistry Source Type: research

Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+
Publication date: Available online 14 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Gabriel Fernando de Melo, Fernando R. Ornellas (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 16, 2020 Category: Chemistry Source Type: research

A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point
Publication date: Available online 12 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Hailong Yang, Pascal Boulet, Marie-Christine Record (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 14, 2020 Category: Chemistry Source Type: research

Density functional study of PdaCubAuc (a+b+c=7) clusters: geometry, electronic and H2 physisorption properties
Publication date: Available online 12 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Shuang Zhao, Zhe Zhao, Kaisheng Yao, Hui Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 14, 2020 Category: Chemistry Source Type: research

Electronic structure and stability of Al6CMn (M=Li, Na, K; n=2, 4, 6) clusters
Publication date: Available online 10 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Tao Zhou, Li Ma, Hongshan Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2020 Category: Chemistry Source Type: research

The effect of (Si, Cr, Fe, Ni, Nb, Sn) and monovacancy on Hydrogen incorporation into Zr (0001): Ab initio insights
Publication date: Available online 11 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Farouk Mebtouche, Toufik Zergoug, Saddik El Hak Abaidia, Johannes Bertsch, AbouBakr Seddik Kebaili, Arezki Nedjar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2020 Category: Chemistry Source Type: research

Adsorptions of Lithium Ion/Atom and Packing of Li Ions on graphene quantum dots: Application for Li-ion Battery
Publication date: Available online 6 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Naruwan Pattarapongdilok, Vudhichai Parasuk (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 7, 2020 Category: Chemistry Source Type: research

Investigation of conformational structures of gemcitabine and its 2′,2′-difluoro 2′-deoxy derivatives: A computational study
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): Maryam Malekzadeh, Emarn Heshmati, Farideh Badalkhani-Khamseh, Seyed Ali Nojoumi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 7, 2020 Category: Chemistry Source Type: research

The reaction mechanism of the hydration of ethylene over the CorroleM (M = B, Al, and Ga) complexes: A theoretical approach
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): Nasim Hassani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2020 Category: Chemistry Source Type: research

Structural, electronic, electrical, and magnetic properties of Rhn (1 ≤ n ≤ 13) clusters
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): A.Z. de Oliveira, F.E. Jorge (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 4, 2020 Category: Chemistry Source Type: research

The Reaction Mechanism of the Hydration of Ethylene over the CorroleM (M=B, Al, and Ga) Complexes: A Theoretical Approach
Publication date: Available online 28 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Nasim Hassani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 29, 2020 Category: Chemistry Source Type: research

Structures and electronic properties of AlnVn (n = 2–12) clusters from ab initio calculations
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Chenchen Han, Zhiqiang Zhou, Xiumin Chen, Youli Xu, Wenlong Jiang, Bin Yang, Baoqiang Xu, Dachun Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Theoretical Investigation on Gas-Phase Reaction Mechanism of Cp2Mg in p-type doping process of Group III nitrides
Publication date: Available online 25 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Liu Tang, Hong Zhang, Yinmei Yuan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Strain criteria for alkenes: two different manifestations
Publication date: Available online 26 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Ott Kekišev, Jaak Järv, Peeter Burk (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Structural, electronic, electrical, and magnetic properties of Rhn (1 ≤ n ≤ 13) clusters
Publication date: Available online 26 February 2020Source: Computational and Theoretical ChemistryAuthor(s): A.Z. de Oliveira, F.E. Jorge (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

A DFT Study on Structural and Bonding Analysis of Transition-Metal Carbonyls with terminal Haloborylene Ligands [M(CO)3(BX)] (M=Ni, Pd, and Pt; X= F, Cl, Br, and I)
Publication date: Available online 24 February 2020Source: Computational and Theoretical ChemistryAuthor(s): F. Paularokiadoss, A. Sekar, Thayalaraj Christopher Jeyakumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 25, 2020 Category: Chemistry Source Type: research

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Nicolás D. Gómez, M. Laura Azcárate, Jorge Codnia, Carlos J. CobosAbstractThe CCl2 + HCl → CHCl3 (1) insertion reaction has been investigated by ab initio molecular orbital and kinetic calculations. The geometries of reactants, products and transition state were optimized with a large number of density functional theory (DFT) formulations combined with the 6-311++G(3df,3pd) basis set. The reaction barriers calculated with G4(MP2)//DFT and G4//DFT theories of 1.16 ± 0.27 and 0.61...
Source: Computational and Theoretical Chemistry - February 24, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 April 2020Source: Computational and Theoretical Chemistry, Volume 1175Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 21, 2020 Category: Chemistry Source Type: research

Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – a first-principles outlook
Publication date: Available online 19 February 2020Source: Computational and Theoretical ChemistryAuthor(s): R. Bhuvaneswari, J. Princy Maria, V. Nagarajan, R. ChandiramouliAbstractFormaldehyde and formic acid (in its vapor form) are considered as target vapors in the current study, and the ability of graphdiyne nanosheet to detect target vapors is scrutinized. First and foremost, the stable conduct of the intended prime material, graphdiyne nanosheet is ascertained with the help of cohesive formation energy. Furthermore, the electronic characteristics like band structure, the projected density of states spectrum and elect...
Source: Computational and Theoretical Chemistry - February 20, 2020 Category: Chemistry Source Type: research

Effect of water and ammonia on the HO + NH3 → NH2 + H2O reaction in troposphere: Competition between single and double hydrogen atom transfer pathways
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Tianlei Zhang, Kaiyue Zhai, Yongqi Zhang, Lin Geng, Zerong Geng, Mi Zhou, Yousong Lu, Xianzhao Shao, Makroni LilyAbstractA comprehensive investigation of the roles of H2O and NH3 on the HO + NH3 → NH2 + H2O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6–311+G(2d,2p) method, and the canonical variational transition state theory with small curvature tunneling correction. The results show that both H2O and NH3 catalyzed reactions prefer the singl...
Source: Computational and Theoretical Chemistry - February 18, 2020 Category: Chemistry Source Type: research

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate
Publication date: Available online 17 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Cory C. PyeAbstractThe geometries, energies, and vibrational frequencies of various isomers of HSO4-(H2O)n, n = 0 – 6 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared. The calculations help to explain the observed full-widths at half-height, the rather large temperature dependence of the S-OH stretching frequency, and the apparent discrepancy of the S-OH stretching and SOH...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Rotational excitation of cyanogen ion, CN+ (X 1Σ+) by He collisions
Publication date: Available online 15 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Bhargava AnusuriAbstractModeling the physical conditions of interstellar medium requires knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He and H2. The present paper aims to study transitions in the low rotational levels in the ground vibrational state of CN+(X 1Σ+) by collisions with helium atoms. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the He-CN+ van der Waals collision complex using multi-reference...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Structures and Electronic Properties of AlnVn (n=2-12) clusters from ab initio calculations
Publication date: Available online 16 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Chenchen Han, Zhiqiang Zhou, Xiumin Chen, Youli Xu, Wenlong Jiang, Bin Yang, Baoqiang Xu, Dachun LiuAbstractThe structural and electronic properties of AlnVn (n=2-12) clusters were studied systematically by using density functional theory. With the lowest-energy structures of AlnVn (n=2-12) clusters that acquired from ab initio molecular dynamics and optimization calculations, the binding energies, vertical ionization potentials (VIP), vertical electron affinities (VEA), the highest occupied molecular orbital-the lo...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Effect of Water and Ammonia on the HO + NH3 → NH2 + H2O Reaction in Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways
Publication date: Available online 11 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Tianlei Zhang, Kaiyue Zhai, Yongqi Zhang, Lin Geng, Zerong Geng, Mi Zhou, Yousong Lu, Xianzhao Shao, Makroni LilyAbstractA comprehensive investigation of the roles of H2O and NH3 on the HO + NH3 → NH2 + H2O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6-311+G(2d,2p) method, and the canonical variational transition state theory with small curvature tunneling correction. The results show that both H2O and NH3 catalyzed reactions prefer the single hydrogen atom transfers (HA...
Source: Computational and Theoretical Chemistry - February 13, 2020 Category: Chemistry Source Type: research

Copper(I) catalyzed CO2 transformation: a density functional theory investigation
Publication date: Available online 6 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Mengyu Qi, Chuankai Tang, Zhong-jun Zhou, Fang MaAbstractA new Cu(I) catalyzed CO2 transformation is investigated by using density functional theory. The new copper-catalyzed CO2 transformation utilizes the negative ions H-/OH- of the complex CuH/CuOH with the ligand 6,6’’-bis(2,4,6-trimethylanilido) terpyridine (H2TpyNMes), unlike the conventional coordination of CO2 to Cu. We find that the inactive CO2 can react with negative ions H-/OH- through a nucleophilic reaction to obtain respective product HCOOH...
Source: Computational and Theoretical Chemistry - February 8, 2020 Category: Chemistry Source Type: research

Tuning of Electronic Energy Levels of NH3 Passivated ZnO Nanoclusters: A First Principle Study
Publication date: Available online 6 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Ashwani Kumar, Naveen Thakur, Diwakar Kumar, Tarun ChandelAbstractWe have investigated the optical structural and electronic properties of NH3 capped (ZnO) 21 and (ZnO)34 nanoclusters of varying sizes, and their complexes by using density functional theory (DFT. B3LYP functional with LANL2DZ basis set which are implemented in the Gaussian09 package. Structural study of bond length, bond angle and bond distortion increases slightly with increase in the surface passivation. From PDOS there is merely an equivalent contr...
Source: Computational and Theoretical Chemistry - February 7, 2020 Category: Chemistry Source Type: research

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction
Publication date: Available online 4 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Nicolás D. Gómez, M. Laura Azcárate, Jorge Codnia, Carlos J. CobosAbstractThe CCl2 + HCl → CHCl3 (1) insertion reaction has been investigated by ab initio molecular orbital and kinetic calculations. The geometries of reactants, products and transition state were optimized with a large number of density functional theory (DFT) formulations combined with the 6-311++G(3df,3pd) basis set. The reaction barriers calculated with G4(MP2)//DFT and G4//DFT theories of 1.16 ± 0.27 and 0.61 &plus...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Spin-tensor multireference first-order polarization propagator approximation in comparison with several multireference methods on the example of low-lying electronic states of the CH+ ion
Publication date: Available online 4 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Alexey O. Seleznev, Vladimir F. KhrustovAbstractWe propose a spin-tensor (ST) version of the multireference first-order polarization propagator (PP) approximation (MRFOPPA) designed to produce precision-balanced approximations (PBA) of electronic transition energies, ΔE, to low-lying electronic states of selected multiplicity in small molecules in a wide range of their nuclear geometry. Comparing the STMRFOPPA ΔE estimates with those obtained by the full configuration interaction (FCI) method and several ...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Multiscale Study on Ammonia Adsorption by Li-Doped COF-10
Publication date: Available online 5 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Yingguo Zhao, Shaoyong Zhang, Laxia Wu, Chang Guo, Xiaowei SongAbstractFour types of Li-doped COF-10 have been designed and noted as COF-10-1Li, COF-10-2Li, COF-10-4Li, and COF-10-6Li. COF-10 and COF-10-1Li have been used to adsorb both ammonia and hydrogen, and results indicate that incorporation of lithium brings about more enhancement for the adsorption of polar molecules. Ammonia adsorption on all the Li-doped COF-10 has been investigated. More lithium means higher adsorption capacity; however, the promotion of a...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 March 2020Source: Computational and Theoretical Chemistry, Volume 1174Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

A thorough theoretical mechanistic study of OH-initiated oxidative degradation mechanism for large polycyclic aromatic hydrocarbons
Publication date: Available online 30 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Lili Xing, Qinghui Meng, Lidong ZhangAbstractTo get a better understanding of oxidative degradation of polycyclic aromatic hydrocarbons (PAH) in the atmospheric and combustion chemistry, benzo[ghi]perylene (BP) was selected as their prototype to be investigated by combining ab initio electronic structure theory calculations (M06-2X/6-31G(d,p)) and the conventional transition state theory. For BP-OH adducts, O2 addition favored the armchair edge comparing with the free and zigzag ones. The overall rate constant was in...
Source: Computational and Theoretical Chemistry - February 1, 2020 Category: Chemistry Source Type: research

Theoretical Predication of Diels-Alder Reactions of Highly Strained Dienophiles
Publication date: Available online 30 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Congjie Zhang, Hui Jiao, Wenhong JiaAbstractUsing density functional theory M06-2X functional in combination with 6-311++G** basis set, we have obtained six types of highly strained dienophiles (1-6). The Diels-Alder reactions of 1-6 with butadiene (A), cyclopentadiene (B) and 3,6-bis(trifluoromethyl)-tetrazine (C) have been investigated. Calculated results show that these Diels-Alder reactions are both thermodynamically and kinetically feasible. The endo Diels-Alder reactions of 1-6 with A and B are more favorable t...
Source: Computational and Theoretical Chemistry - January 30, 2020 Category: Chemistry Source Type: research

Insights into the Reaction Mechanism of Criegee Intermediate with NO radical
Publication date: Available online 28 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Tingting Zhu, Lihong Tang, Ping NingAbstractsThe reaction mechanism of H2COO+NO, syn-CH3CHOO+NO, and anti-CH3CHCOO+NO is studied using density functional theory (DFT) analysis. By analysis, four reaction pathways are obtained for each reaction. Among of them, the process of cyclization dissociation is the major pathway in all reaction systems, and the adsorbent process between criegee intermediate and NO is the rate-determining step in this pathway. The electron donating effect is dominant and plays a positive role i...
Source: Computational and Theoretical Chemistry - January 29, 2020 Category: Chemistry Source Type: research