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A comparative theoretical study of three isomeric benzotriazolylpropanamides

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Title A comparative theoretical study of three isomeric benzotriazolylpropanamides
 
Creator Evecen, Meryem
 
Subject Benzotriazolyl
DFT
NLO
MEP
 
Description 659-670
Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1Hbenzotriazol-
1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H-benzotriazol-1-
yl)propanamide) molecules in the ground state have been investigated using different theoretical methods with same basis
set. The spectral results obtained from the quantum chemical calculations are in a good agreement with the experimental
results. Thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated and
discussed by using same methods. Besides, electronic and nonlinear optical properties were investigated in detail. Nonlinear
optical property calculations of the molecules indicate that the materials can be used as nonlinear optic materials.
 
Date 2022-07-05T10:29:58Z
2022-07-05T10:29:58Z
2022-06
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60028
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(06) [June 2022]