✦ LIBER ✦

Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl

✍ Scribed by Cemal Parlak; Özgür Alver; Özge Bağlayan; Mustafa Şenyel

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 472 KB
Volume: 891
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2008.03.031

No coin nor oath required. For personal study only.

✦ Synopsis

C and 15 N CP/MAS NMR and liquid phase NMR spectra of 4,4 0 -diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. 1 H, 13 C and 15 N NMR chemical shifts of DAOFB (C 12 H 4 F 8 N 2 ) have been calculated by means of the Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties.

📜 SIMILAR VOLUMES

Molecular structure and vibrational spec

Molecular structure and vibrational spectra of piperidine and 4-methylpiperidine by density functional theory and ab initio Hartree–Fock calculations

✍ M. Tahir Güllüoğlu; Yusuf Erdoğdu; Şenay Yurdakul 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 327 KB

An experimental and theoretical study of

An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

✍ Mustafa Kurt 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 459 KB

An experimental and theoretical study of

An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree–Fock calculations

✍ Mehmet Karabacak; Mehmet Çınar; Mustafa Kurt 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 519 KB

Infrared spectra of thiouracils: experim

Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

✍ Leszek Lapinski; Hanna Rostkowska; Maciej J. Nowak; Józef S. Kwiatkowski; Jerzy 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 952 KB

Molecular structure, NMR and vibrational

Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory

✍ M. K. Subramanian; P. M. Anbarasan; S. Manimegalai 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 234 KB

Ab initio prediction of optical rotation

Ab initio prediction of optical rotation: Comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes

✍ P.J. Stephens; F.J. Devlin; J.R. Cheeseman; M.J. Frisch 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB 👁 1 views