Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in polluted urban atmosphere, which has become a serious environmental concern. The most important atmospheric loss process carbazole reaction with OH radical. present work investigated mechanism OH-initiated oxidation degradation by using density functional theory (DFT) calculations at M06-2X/6-311++G(3df,2p)//...

The gas-phase reaction of nitric acid with the amidogen radical under atmospheric conditions has been investigated using quantum mechanical (QCISD and CCSD(T)) and DFT (B3LYP, BH&HLYP, M05, M05-2X, and M06-2X) calculations with the 6-311+G(2df,2p), aug-cc-pVTZ, aug-cc-pVQZ and extrapolation to the CBS basis sets. The reaction begins with the barrierless formation of a hydrogen-bonded complex, w...

This work reports the theoretical study carried out with M06-2x functional and aug-cc-pVTZ basis set of four ammonium two phosphonium salts, Me3NH+Cl–, Me3NH+Br–, Me4N+Cl–, Me4N+Br–, Me4P+Cl– Me4P+Br–. The structure monomeric dimeric complexes (between 1 5 conformations each) has been analyzed in what concern geometries, energies NH+ stretching frequencies. geometries were successfully compared...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

In this work, we present a study on series of recently synthesized indole derived compounds that were previously suggested by experimental tests as having herbicidal action. Density functional theory (DFT) and its time-dependent formalism (TD-DFT) used for investigating ground excited state properties, respectively. The M06-2X CAM-B3LYP exchange-correlation with the aug-cc-pVTZ basis set. Compu...

Молекулу N,N-дифенилциклогекса-2,5-диен-1,4-диимина можно рассматривать как структурный фрагмент макромолекулы полианилина в окисленном состоянии. Сравнительный расчѐт структуры этой молекулы проведѐн методами молекулярной механики, полуэмпирической квантовой механики и ab initio (HF DFT). При расчѐте методом DFT использованы функционалы ωB97X-D3, ωB97M-V, ωPBE-D3, M11, M06HF-D3, BLYP-D3, M05-2...

The ability of several density-functional theory methods to describe the kinetics and energetics of a series of ring-opening reactions of cyclopropyl and cyclobutyl-type radicals was explored. PBE, B971 and B3LYP perform quite well in their ability to replicate experiment, based upon the ring opening of cyclopropylcarbinyl, two α-trialkylsilyloxycyclopropylmethyl radicals, pentamethylcyclopropy...

The binding energy and electronic coupling of perylenediimide (PDI) pi-stacked dimers were calculated using M06-2X/6-31++G** as a function of stacking geometry. Due to shallow minima in the potential energy surface, electronic coupling can vary by over an order of magnitude among energetically accessible geometries. The coupling was then determined for 20 PDI derivatives with various substituti...

Using a set of oscillator strengths and excited-state dipole moments near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances several single-reference wave function methods (CC2, CCSD, CC3, CCSDT, ADC(2), ADC(3/2)) time-dependent density-functional theory (TD-DFT) with various functionals (B3LYP, PBE0, M06-2X, CAM-B3LYP, $\omega$B97X-D). We...

Facultad de Qúımica, Departamento de Nacional Autónoma de México, México DF 0 Department of Chemistry, Thompson Rive Canada. E-mail: [email protected] † Electronic supplementary information Fig. S1 to S4; 21 pages. hSi values for the solvents studied (Table S1); calculated ra the repair reactions of N-formyl-leucinam S2); optimized structures of the N-fo (repaired radicals with the two sites of DH t...