The effect of substituents on C NO 2 bond energies was explored with high level calculations. Geometries for the compounds NO 2 CXH 2; X = H, F, OH, NH 2, CH 3 and NO 2 CH Y; Y = O, CH 2 were optimized with the 3-21G basis set. Bond energies, calculated with full MP4/6...
MNDO calculationsorganic compounds/ energy barriersbond ruptureenergetic moleculesMNDO/3NO 2high-rate exothermic reactiondetonationA calculation of the energy for bond rupture for a number of energetic molecules using MNDO/3 indicates that the weakest bond is generally that between the NO 2 and the ...
Cooperativity between the hydrogen bonding and σ-hole interaction in linear NCX•••(NCH)n=2-5 and O3Z•••(NCH) n=2-5 complexes (X=Cl, Br; ... Quantum chemical calculations are performed to investigate the cooperativity of hydrogen bonding with halogen or aerogen bonding inter...
An Ab Initio molecular orbital study of protonated water clusters, H(H2O) n + n = 1 to 5, at the SCF and MP2 levels For the clusters H(H2O)n+, n = 1 to 5, geometry optimization and analytical second-derivative calculations have been carried out with two basis sets, 6-31G... EP...
calculation of a donor-acceptor bond energy. Complex trans-SiH_4·2NH_3Structural and thermodynamic characteristics of the trans-SiH_4路2NH_3... EI Davydova,TN Sevast’Yanova,AV Suvorov,... 被引量: 0发表: 2006年 Quantum Chemical Calculations and Experimental Evidence for O-Bonding of ...
Extended double zeta Gaussian basis SCF LCAO MO calculations have been performed on various configurations of the linearly hydrogen-bonded water dimer and two of the triplet clusters which occur in both cubic and hexagonal ices. A hydrogen bond energy of −4.72 kcal/mole was found for the dimer...
Potential energy curves for the triplet states of the ionic excimer Ar 2 2+ are computed in an all-electron treatment employing multireference configuration interaction (MRD-CI) calculations. The six states 3 Σ + u (2), 3 Π g , 3 Π u ... M Daskalopoulou,SD Peyerimhoff - 《Molecula...
The magnitude of the molecular stabilization energy associated to delocalization from σ C1C3 and to σ C1C3 bond orbital were also quantitatively determined. 展开 关键词: Theoretical or Mathematical/ bonds (chemical) orbital calculations organic compounds/ natural bond orbital population analysis highly ...
Thermochemical parameters of three C2H5O•radicals derived from ethanol were reevaluated using coupled-cluster theory CCSD(T) calculations, with the aug-... MH Matus,MT Nguyen,DA Dixon - 《Journal of Physical Chemistry A》 被引量: 6发表: 2007年 Renewable energy liberation by nonthermal intermo...
6–311 + + G(2d,2p) level of theory to determine which form is more stable at the ground state by doing frequency calculations at the same level of calculation, the optimized geometry of the investigated tautomeric structure was verified as a minimum on the potential energy surface...