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Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+ - CH3- O- (CH2- CH2- O)n- CH3 (n=3-7) conformers

Theoretical Chemistry Accounts : Volume 112

Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+ - CH3- O- (CH2- CH2- O)n- CH3 (n=3-7) conformers

Content Provider	Springer Nature Link
Author	Dhuaml, Nilesh R. Gejji, Shridhar P.
Copyright Year	2006
Abstract	Electronic structure, charge distributions and vibrational characteristics of CH3 O(CH2 CH2 O) n CH3 (n=3-7) have been derived using the ab initio Hartree Fock and density functional calculations. For tri- to hexaglymes the lowest energy conformers have trans- conformation around the C-C and C-O bonds of the backbone. For heptaglyme (n=7 in the series), however, gauche-conformation around the C-C bonds renders more stability to the conformer and turns out to be 10.1 kJ mol −1 lower in energy relative to the conformer having trans-orientation around the C-C and C-O bonds. The molecular electrostatic potential topographical investigations reveal deeper minima for the ether oxygen in conformers having the gauche conformation around the C-C bonds over those for the trans- conformers. A change from trans- to gauche-conformation around the C-C bonds of the lowest energy conformer of heptaglyme engenders a triplet of intense bands ∼1,150 cm −1 in the vibrational spectra. Theoretical calculations predict that Li + binds strongly to the heptaglyme conformer in the above series. The frequency shifts in the vibrational spectra of CH3O(CH2CH2O) n CH3- Li+ (n=3-7) conformers have been discussed
Starting Page	308
Ending Page	321
Page Count	14
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	115
Issue Number	4
e-ISSN	14322234
Language	English
Publisher	Springer-Verlag
Publisher Date	2006-01-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Organic Chemistry Inorganic Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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