PhytoChem & BioSub Journal
Volume 7, Numéro 3, Pages 103-115
2013-11-25

Comparative Study On The Vibrational Ir Spectra Of N-aryl Imidazoline-2- (thio) One Derivatives By Various Semi-empirical Methods



Authors : Larbi A. . Belboukhari N. . Cheriti A. . Zanoun A. .

Abstract

The vibrational IR spectra of several derivatives of imidazoline and their dipole moment have been calculated using the MNDO , AM1 and PM3 methods , using Jaguar software and the results are compared with those calculated from ab initio and density functional theory (DFT) calculation. The ability of the semi empirical methods to predict the vibrational frequencies has been probed.

Keywords

Imidazoline; IR spectra; DFT; MNDO; AM1; PM3

Les articles similaires

دور إباضية المغرب الأوسط في تنشيط التجارة الصحراوية خلال العصر الوسيط Thé Rôle Of Ibadis Of Thé Central Maghreb Un Stimulating Thé Désert Trade During Thé Middle Age

بوسالم أحلام .  عابد يوسف . 
ص 117-132.

Muhammad A.r .webb: Thé First Anglo White Concert To Islam Un Thé U.s.a Ans Thé Influence Of Thé Ah Adyya Movemment

Yahia Zeghoudi . 
pages 74-88.

Atropisomerism At C ̶ N Bonds: Structural Conformations And Vibrational Spectral Study Of Iminothiazoline Derivatives With Density Functional Theoretical Optimizations

Mimouni F.z. .  Rahmouni A. .  Djeradi H. .  Belboukhari N. .  Cheriti A. . 
pages 19-27.

1‐formyl‐3‐phenyl‐5‐aryl‐2‐pyrazoline Derivatives As Corrosion Inhibitors Of Steel In Acidic Medium: Computational Simulations

Sid Assia .  Selatnia Ilhem . 
pages 120-125.

Thé Cultural And Linguistic Impact Of Gothic Literature On The Identity Of Algerian Teenagers: A Metamorphosis.

Said Houari Amel . 
pages 257-268.

Formats de citation