Calculations have been made of energy-minimising bond lengths for germaethylene and fluorinated germaethylenes and of various properties of these optimised geometry models. These suggest that the germanium-carbon double bond would have somewhat unusual characteristics....
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 ...
Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations. The complexation of (1鈫 4) linked 伪-L-guluronate (G) and 尾-D-mannuronate (M) disaccharides with Mg(2+), Ca(2+), Sr(2+), Mn(2+), Co(2+), Cu(2+), and Zn(2...
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...
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...
Afterwards, the conformer with the lowest potential energy was selected for subsequent quantum chemistry calculations. Because the molecular force field method is infeasible to radicals, the initial conformer of each radical was extracted from its neutral parent, which had been achieved by geometry ...
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds Article 16 April 2015 Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches Article Open access 23 September 2015 Quantitative relationships between bond le...
Short-time calculations show that, in these collisions, the formation of the OH bond and subsequent dissociation of the H−surface bond occur in ∼... J Ree,YH Kim,HK Shin - 《Journal of Physical Chemistry A》 被引量: 22发表: 1997年 Potential energy curves and dissociation energy of ...
Calculations of the Bond Dissociation Energies for NO2 Scission in Some Nitro Compounds The X(C,N,O)—NO 2 bond dissociation energy (BDE) for CH 3 NO 2 , C 2 H 3 NO 2 , C 2 H 5 NO 2 , HONO 2 , CH 3 ONO 2 , C 2 H 5 ONO 2 , NH 2 NO 2 , (CH 3 ) ... J Sh...
energy calculations used in Fig.6, but the F positions were allowed to optimise. In the second, Fig.7b, the contribution from the distortion of the [MO4] core was estimated from the energy of M(OH)4where the M and O positions were taken from the crystal structures and the aryl groups...