Title : ( Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy )
Authors: Vahidreza Darugar , Mohamad Vakili , راهله افضلی ,
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Abstract
Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA, the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are show in Fig.1. The relative stabilities for the cis-enol forms of TFBA is a little more than that in p-Cl-TFBA. The theoretical and experimental parameters related to IHB strength for p-Cl- TFBA and TFBA are listed in Table 1. According to this table the IHB strength of p-Cl-TFBA is about the TFBA.
Keywords
, 1-(4-Chlorophenyl)-4, 4, 4-trifluorobutane-1, 3-dione; quantum calculations; Molecular spectroscopy
@inproceedings{paperid:1061794,
author = {Darugar, Vahidreza and Vakili, Mohamad and راهله افضلی},
title = {Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy},
booktitle = {نوزدهمین کنگره شیمی ایران},
year = {2017},
location = {شیراز, IRAN},
keywords = {1-(4-Chlorophenyl)-4;4;4-trifluorobutane-1;3-dione; quantum calculations; Molecular spectroscopy},
}
%0 Conference Proceedings
%T Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy
%A Darugar, Vahidreza
%A Vakili, Mohamad
%A راهله افضلی
%J نوزدهمین کنگره شیمی ایران
%D 2017
