Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides

Ke Chun Zhang; Jian Miao Fan; Lei Liu; Qing Xiang Guo

Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides

Ke Chun Zhang, Jian Miao Fan, Lei Liu, Qing Xiang Guo

Chemical Engineering and Materials Science

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

1 Scopus citations

Abstract

B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.

Original language	English (US)
Pages (from-to)	41-44
Number of pages	4
Journal	Chinese Chemical Letters
Volume	13
Issue number	1
State	Published - Jan 2002

Keywords

C-F...metal interaction
Density functional theory
Ion attachment
Lithium affinity
Sodium affinity

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title = "Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides",

abstract = "B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.",

keywords = "C-F...metal interaction, Density functional theory, Ion attachment, Lithium affinity, Sodium affinity",

author = "Zhang, \{Ke Chun\} and Fan, \{Jian Miao\} and Lei Liu and Guo, \{Qing Xiang\}",

year = "2002",

month = jan,

language = "English (US)",

volume = "13",

pages = "41--44",

journal = "Chinese Chemical Letters",

issn = "1001-8417",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides

AU - Zhang, Ke Chun

AU - Fan, Jian Miao

AU - Liu, Lei

AU - Guo, Qing Xiang

PY - 2002/1

Y1 - 2002/1

N2 - B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.

AB - B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.

KW - C-F...metal interaction

KW - Density functional theory

KW - Ion attachment

KW - Lithium affinity

KW - Sodium affinity

UR - https://www.scopus.com/pages/publications/0036003661

UR - https://www.scopus.com/inward/citedby.url?scp=0036003661&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0036003661

SN - 1001-8417

VL - 13

SP - 41

EP - 44

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 1

ER -

Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides

Abstract

Keywords

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