Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B<sub>36</sub>N<sub>36</sub>

Boshra, Asadollah; MONAJJEMI, Majıd; Aghaie, Mehran; Aghaie, Hossein

doi:10.1166/jctn.2010.1466

Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B₃₆N₃₆

Yazarlar (4)

Asadollah Boshra
Islamic Azad University, Science And Research Branch, İran

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

Mehran Aghaie Islamic Azad University, North Tehran Branch, İran

Hossein Aghaie Islamic Azad University, Science And Research Branch, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Computational and Theoretical Nanoscience
Dergi ISSN	1546-1955 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	06-2010
Cilt / Sayı / Sayfa	7 / 6 / 1147–1158	DOI	10.1166/jctn.2010.1466
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-77954921890&partnerID=MN8TOARS

Özet

In this letter, Density Functional Theory (DFT) with hybrid functional B3LYP were employed to investigate several physical and chemical properties of B36N36 and its encaged Potassium atom derivative (KQB 36N36). The quantum chemical computations in the framework of DFT for B36N36 cage and K@B36N36 has been performed using B3LYP level of theory supplemented with the standard 6-311G** basis set and utilizing the Gaussian 98 software package. The natural bond orbitais (NBO) calculations were carried out using NBO 3.1 program as implemented in the Gaussian 98 package at the DFT/B3LYP level of theory and 6-31G* standard basis set. The encapsulation of Potassium atom into the B36N36 fullborene cage does not alter the cage chemical bonds considerably but makes HOMO-LUMO energy gap of the endohedral derivative about 1.401 eV smaller than the computed value for the empty B 36N36 cluster, also makes the system more stable because of its more favorable DFT molecular energy. The analysis of the natural bond orbital (NBO) suggests that there are about 0.18 electronic charge transferred from the encaged Potassium atom to the fullborene cluster. The occupancies of encapsulated cage NBOs showed a decrease and it bonds of bare B 36N36 disappears introducing Potassium in to the cage. The donor-acceptor interactions between the cage and endo-Potassium atom were fully analyzed and predicted the mentioned interactions to be negligible. Some regional 2-electron delocalization observed between conjugated π bonds of B36N36 cage. Also GIAO nuclear magnetic shielding tensors of the atoms of the cages were computed and compared with each other. Copyright © 2010 American Scientific Publishers AU rights reserved.

Anahtar Kelimeler

GIÃO | Kqb36n36 | Neo analysis | Nuclear magnetic shielding | UFT

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	6
Scopus	7

Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B₃₆N₃₆

Dergi Adı	Journal of Computational and Theoretical Nanoscience
Yayıncı	American Scientific Publishers
Açık Erişim	Hayır
ISSN	1546-1955
E-ISSN	1546-1963
CiteScore	1,4
SJR	0,172
SNIP	0,567

Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B36N36

Paylaş

Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B₃₆N₃₆