✦ LIBER ✦

Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

✍ Scribed by Mauricio Alcolea Palafox

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 671 KB
Volume: 77
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)77:3<661::aid-qua7>3.0.co;2-j

No coin nor oath required. For personal study only.

✦ Synopsis

The performance of semiempirical, ab initio, and density functional methods in calculating and describing the vibrational frequencies of benzene was determined. Different levels were used. The modes were characterized by the magnitude and direction of the displacement vector. The error in the calculated frequencies was reduced using two procedures to obtain the scaled frequencies. Scaling equations were determined for each theoretical method. Specific scale factors were calculated to reduce the error in the ring modes of benzene derivatives.

📜 SIMILAR VOLUMES

ChemInform Abstract: The Prediction of V

ChemInform Abstract: The Prediction of Vibrational Spectra: The Use of Scale Factors

✍ Mauricio Alcolea Palafox 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 1 views

Predicting the vibrational spectra of so

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

✍ Baker, Jon; Pulay, Peter 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 246 KB 👁 2 views

Using the scaled quantum-mechanical SQM force field approach with direct scaling of individual primitive force constants, we derive optimal scaling factors by a least-squares fit to the experimentally observed fundamentals of some selected ''simple'' fluorocarbons. We use the derived scaling factors

Experimental and theoretical study of th

Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxane molecule

✍ A. H. Jubert; R. Pis Diez; E. A. Castro; A. I. Canĩzo; L. F. R. Cafferata 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB 👁 1 views

Experimental and theoretical studies of the title molecule were carried out to analyse its preferential conformation according to the usual energetic criteria and also examine its IR and Raman spectra. Molecular orbital calculations were performed via the semiempirical AM1 and PM3 methods and ab ini

Theoretical Study on the Vibrational Spe

Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines

✍ Gui-Xiang WANG; Xue-Dong GONG; He-Ming XIAO 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 144 KB 👁 2 views

Spontaneous and stimulated Raman scatter

Spontaneous and stimulated Raman scattering and infrared spectra of benzil (C14H10O2) crystal: promoting modes of the stimulated effect, anharmonicity and scaling factors of fundamental vibrations

✍ J. Hanuza; W. Sa̧siadek; E. Kucharska; J. Michalski; M. Ma̧czka; A. A. Kaminskii 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 231 KB

Predictions of protein secondary structu

Predictions of protein secondary structures using factor analysis on Fourier transform infrared spectra: Effect of Fourier self-deconvolution of the amide I and amide II bands

✍ Sungsool Wi; Petr Pancoska; Timothy A. Keiderling 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 384 KB 👁 2 views

Fourier self-deconvolution (FSD) was performed on protein amide I and II Fourier transform infrared (FTIR) spectra to test if the resultant increased band shape variation would lead to improvements in protein secondary structure prediction with our factor analysis based restricted multiple regressio