Compliant fields for molecular interactions I: Lithium cation with carbonyl donors

A. S N Murthy, Shoba Ranganathan

Research output: Contribution to journalArticleResearchpeer-review

Abstract

The cndo/Force method has been employed in the determination of quadratic potential functions for the complexes of lithium cation with formaldehyde and formamide. The O, Li+ stretching frequency and the COLi+ bending frequencies have been estimated after scaling, the stretching and stretch-stretch elements of the force constant matrix. The transferability of the donor potential function to the complex has been verified.

LanguageEnglish
Pages535-545
Number of pages11
JournalProceedings of the Indian Academy of Sciences - Chemical Sciences
Volume91
Issue number6
DOIs
Publication statusPublished - Dec 1982
Externally publishedYes

Fingerprint

Molecular interactions
Lithium
Stretching
Cations
Formaldehyde
formamide

Keywords

  • cndo/Force method
  • compliance constants
  • Ion-molecular interactions

Cite this

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Compliant fields for molecular interactions I : Lithium cation with carbonyl donors. / Murthy, A. S N; Ranganathan, Shoba.

In: Proceedings of the Indian Academy of Sciences - Chemical Sciences, Vol. 91, No. 6, 12.1982, p. 535-545.

Research output: Contribution to journalArticleResearchpeer-review

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