Molecular spectroscopic study of fulleropyrrolidine carbodithioic acid
Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Saleh, Noha A.; Ibrahim, Medhat; Omar, Amina;
Abstract
This work is conducted to calculate the electronic properties of fulleropyrrolidine carbodithioic acid. This system is subjected to optimization and vibrational frequency calculations at B3LYP/STO- 3G. To minimize the computational time, the active part of the structure is recalculated at HF/3- 21G*, HF/3-21G**, HF/6-31G**, B3LYP/3-21G*, B3LYP/3-21G**, B3LYP/6-31G** and MP2/6- 31G**. A comparison between active structure and total structure indicate a shift in the calculated bands. These may be attributed not only for the modification of the structure, but also for the effect of basis set. Copyright © 2014 American Scientific Publishers All rights reserved.
Other data
| Title | Molecular spectroscopic study of fulleropyrrolidine carbodithioic acid | Authors | Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Saleh, Noha A.; Ibrahim, Medhat; Omar, Amina | Keywords | B3LYP;frequency;Vibrational;MP2;HF;Fulleropyrrolidine | Issue Date | 11-Jan-2014 | Publisher | AMER SCIENTIFIC PUBLISHERS | Journal | Journal of Computational and Theoretical Nanoscience | Volume | 11 | Issue | 10 | Start page | 2136 | End page | 2140 | ISSN | 15461955 | DOI | 10.1166/jctn.2014.3618 | Scopus ID | 2-s2.0-84906762026 | Web of science ID | WOS:000342179100012 |
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