Name: Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels
Creator: PİR, Hacer
Keywords: LASO;IR and NMR spectroscopy;NLO analysis, Chemistry, Metrology, Applied and Industrial Physics, 0211 other engineering and technologies, 0202 electrical engineering, electronic engineering, information engineering, ir and nmr spectroscopy, 02 engineering and technology, TA1-2040, Metroloji,Uygulamalı ve Endüstriyel Fizik, Engineering (General). Civil engineering (General)

descriptionPublicationkeyboard_double_arrow_right Article 01 Dec 2018Publisher:Sakarya University Journal of ScienceJournal:Sakarya University Journal of Science, volume 22, pages 1,793-1,798 (eissn: 2147-835X,

Authors: PİR, Hacer;

doi: 10.16984/saufenbilder.379170

Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels

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Abstract

L-Arginin yarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMR spektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1]. Bu çalışmada, LASO molekülünün geometrik yapısını belirlemek için ilk olarak, LASO molekülünün moleküler geometrik yapısı Gaussian programı ile hesaplandı. LASO molekülünün teorik harmonik titreşim dalgaları hesaplandı ve hesaplanan bu veriler deneysel veriler ile karşılaştırıldı. Deneysel veriler ile teorik veriler uyumlu olarak gözlemlenmiştir. Dahası, LASO molekülü NMR spektrum çalışmaları ile açıklandı. Son olarak, lineer olmayan optik (NLO) özelliklerin analizi, sınır moleküler orbitalleri, moleküler yüzeyler ve Mulliken, APT and NBO popülasyonları incelendi. Tüm teorik hesaplamalar yoğunluk fonksiyonel teori (DFT) ile B3LYP/6-311 ++ G (d, p) ve HSEH1PBE/6-311 ++ G (d, p) seviyelerinde hesaplandı.

Related Organizations

University of Kocaeli
Turkey

Keywords

LASO;IR and NMR spectroscopy;NLO analysis, Chemistry, Metrology, Applied and Industrial Physics, ir and nmr spectroscopy, TA1-2040, Metroloji,Uygulamalı ve Endüstriyel Fizik, Engineering (General). Civil engineering (General), nlo analysis, QD1-999, laso

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