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CNDO/2 calculations and configuration analyses for some hydrogen-bonded systems

✍ Scribed by H. Morita; S. Nagakura

Book ID
104983080
Publisher
Springer
Year
1972
Tongue
English
Weight
725 KB
Volume
27
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

CNDO/2 Calculations of the hydrogen bond
CNDO/2 Calculations of the hydrogen bond of the system phenol-methanol. Open and cyclic dimers
✍ M. Remko πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science βš– 173 KB

The intermolecular hydrogen bond of open and cyclic dimers of the system phenol-methanol was investigated by means of the semi-empirical CNDOf2 method. These calculations suggest that the most stable dimer is open dimer I with phenol acting as a proton donor giving a hydrogen bond -1 energy of 37.6

CNDO/2 Molecular orbital calculations on
CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with Ο€-electron donors
✍ A.S.N. Murthy; P.L. Prasad; Surjit Singh πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science βš– 223 KB

CND0/2 calculations for hydrogen bond interaction of Hz0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for t

Failure of the CNDO/2 method for predict
Failure of the CNDO/2 method for predicting the conformations in some systems with β€œlocalized” bonds
✍ A. Veillard πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 307 KB

Results from the literature show that the CND0/2 method fails to represent adequately the conformational properties of the molecules &A-BH,, and their substituted derivatives, when both atoms A and B bezr one or two lone pairs. This % in contradicticn with the cIaim that the CNDO/2 method isg~rrcral