Theoretical Calculations of 3-(p-Methylbenzyl)-4-chloroacetylamino-4,5-dihydro1H-1,2,4-triazol-5-one Using B3LYP And HF Basis Sets
Abstract
The compound was optimized by using the B3LYP/6311G (d,p) and HF/6311G (d,p) basis sets. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp = a+b. δ calc. The standard error values were found via Sigma Plot program with regression coefficient of a and b constants. IR absorption frequencies of analyzed molecule were calculated by two methods. The veda4f program was used in defining IR data, which were calculated theoretically. The experimental and the obtained theoretical values were compared and found by regression analyses that are accurate. Experimental spectroscopic data of 3-(p-methylbenzyl)-4-chloroacetylamino4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been described in the literature.
Keywords
4 5-Dihydro-1H-1 2 4-triazol-5-one B3LYP/6311G (d p) HF/6311G (d p) GIAO
References
- Apaydın F 1991. Magnetik Rezonans, Hacettepe Üniversitesi, 3, 6-8.
- Bartolotti LJ and Flurchick K 1996. An Introduction to Density Functional Theory. Reviews Computational Chemistry, 7, 187-216.
Theoretical Calculations of 3-(p-Methylbenzyl)-4-chloroacetylamino-4,5-dihydro1H-1,2,4-Triazol-5-one Using B3LYP and HF Basis Sets
Abstract
Bileşik B3LYP/6311G (d,p) ve HF/6311G (d,p) temel setleri kullanılarak
optimize edilmiştir. 1H-NMR ve 13C-NMR isotropic kayma
değerleri Gaussian G09W paket programı kullanılarak GIAO metodu ile
hesaplanmıştır. Deneysel ve teorik değerler δ exp=a+b. δ calc. eşitliğine göre
grafiğe geçirilmiştir. Standart hata
değerleri a ve b sabitlerinin regresyon katsayısı ile Sigmaplot programı kullanılarak
bulunmuştur. Analiz edilen moleküllerin IR absorbsiyon frekansları iki metod
ile hesaplanmıştır. Veda 4f programı teorik hesaplamada IR verilerini belirlemede
kullanılmıştır. Deneysel ve elde edilen teorik değerler karşılaştırılmış ve
regresyon analizi ile bulunan değerleri doğrulamıştır. 3-(p-metilbenzil)-4-kloroasetilamino-4,5-dihidro-1H-1,2,4-triazol-5-on molekülünün deneysel spektroskopik verileri
literatürde tanımlanmıştır.
Keywords
References
- Apaydın F 1991. Magnetik Rezonans, Hacettepe Üniversitesi, 3, 6-8.
- Bartolotti LJ and Flurchick K 1996. An Introduction to Density Functional Theory. Reviews Computational Chemistry, 7, 187-216.
Details
| Primary Language | Turkish |
|---|---|
| Subjects | Engineering |
| Journal Section | Articles |
| Authors | |
| Publication Date | December 28, 2012 |
| Submission Date | August 11, 2017 |
| Published in Issue | Year 2012 Volume: 5 Issue: 1 |