A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions
✍ Scribed by Russell J. Boyd; Sai Cheng Choi
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 452 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab inih SCF MO calculations for the hydrogen-bonded complexes betuxvn niwiles and hydrogen fluoride suggesr a slrong Iintlilr rckuionship between the charge density 01 Ihe hydrogen-bond crilical poinl and the hydrogen-bond energy. Furlher invaligaGon ol the topological properks or the charge density indicales lhal the generalizalion of the bond-length-bond-order relalionship or CC bonds due 10 Bsder el al. may be rnwnded to imermoleeular hydrogen bonding. Calculakms JL the 6-31G" level. including complele gromeuy oplimiwlion. are reporwd ror the R-*N---H-F complexes. where R = H. Li. F. Cl. HO. LiO. NC. HCC. CH, and CH,O. McMaster University_ The financial support of the Natural Science and Engineering Research Council of Canada in the form of Operating Grants and a Major Equipment Grant is gratefully acknowledged.