Record Details

<p>A comparative theoretical study of three isomeric benzotriazolylpropanamides</p>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <p>A comparative theoretical study of three isomeric benzotriazolylpropanamides</p>
 
Added Entry - Uncontrolled Name Evecen, Meryem ; Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya-05100, Turkey
 
Uncontrolled Index Term Benzotriazolyl, DFT, NLO, MEP
 
Summary, etc. <p style="text-align: justify;">Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-07-05 16:01:12
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJC/article/view/64222
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 6 (2022): Indian Journal of Chemistry-(IJC)
 
Language Note en