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

A. S N Murthy; Shoba Ranganathan

doi:10.1007/BF02867471

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

A. S N Murthy^*, Shoba Ranganathan

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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.

Original language	English
Pages (from-to)	535-545
Number of pages	11
Journal	Proceedings of the Indian Academy of Sciences - Chemical Sciences
Volume	91
Issue number	6
DOIs	https://doi.org/10.1007/BF02867471
Publication status	Published - Dec 1982
Externally published	Yes

Keywords

cndo/Force method
compliance constants
Ion-molecular interactions

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10.1007/BF02867471

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title = "Compliant fields for molecular interactions I: Lithium cation with carbonyl donors",

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.",

keywords = "cndo/Force method, compliance constants, Ion-molecular interactions",

author = "Murthy, {A. S N} and Shoba Ranganathan",

year = "1982",

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AU - Murthy, A. S N

AU - Ranganathan, Shoba

PY - 1982/12

Y1 - 1982/12

N2 - 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.

AB - 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.

KW - cndo/Force method

KW - compliance constants

KW - Ion-molecular interactions

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DO - 10.1007/BF02867471

M3 - Article

AN - SCOPUS:51849180716

SN - 0370-0089

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SP - 535

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JO - Proceedings of the Indian Academy of Sciences - Chemical Sciences

JF - Proceedings of the Indian Academy of Sciences - Chemical Sciences

IS - 6

ER -

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

Abstract

Keywords

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