Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments

Salavati-Niasari, M.; Mirsattari, S. N.; MONAJJEMI, Majıd; Hamadanian, M.

doi:10.1007/s10947-010-0065-4

Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments

Yazarlar (4)

M. Salavati-Niasari University Of Kashan, İran

S. N. Mirsattari Islamic Azad University, Shahreza Branch, İran

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran

M. Hamadanian University Of Kashan, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Structural Chemistry
Dergi ISSN	0022-4766 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	06-2010
Cilt / Sayı / Sayfa	51 / 3 / 437–443	DOI	10.1007/s10947-010-0065-4
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-77955108988&partnerID=MN8TOARS

Özet

Molecular structure and vibrational spectra of 1,2-tetramethylenediborane (B2C4H12), 1,2:1,2-bis(tetramethylene)diborane (B2C8H18), 1,1-tetramethylenediborane (B2C4H12) and 1,1:2,2-bis(tetramethylene)diborane (B2C8H18), have been studied using quantum computational density functional B3LYP and B3PW91 methods and 6-31G*, 6-31G** and 6-31++G** basis sets. Natural bond orbital analyses have been carried out to study in detail the nature of the B-C, C-C and B-H bonds in these molecules. This study showed that all these compounds are thermodynamically stable in the gas phase, but bicyclic structures are more stable than monocyclic structures. © 2010 Pleiades Publishing, Ltd.

Anahtar Kelimeler

Alkylborane | Boranes | Density functional theory | Natural bond orbital | Vibrational frequencies

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	8
Scopus	9

Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments

Dergi Adı	JOURNAL OF STRUCTURAL CHEMISTRY
Yayıncı	Pleiades Publishing
Açık Erişim	Hayır
ISSN	0022-4766
E-ISSN	1573-8779
CiteScore	1,9
SJR	0,211
SNIP	0,360

Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments

Paylaş