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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Structural Chemistry (Q4)
Dergi ISSN	0022-4766 Dergi Bilgileri (2010)
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
UAK Araştırma Alanları

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
Kısa Adı	J STRUCT CHEM+
Yayıncı	SPRINGER
Açık Erişim	Hayır
ISSN	0022-4766
E-ISSN	1573-8779
Wos Quartile	Q4
Scopus Quartile	Q3
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, INORGANIC & NUCLEAR \| CHEMISTRY, PHYSICAL
Scopus Kategoriler	INORGANIC CHEMISTRY \| MATERIALS CHEMISTRY \| PHYSICAL AND THEORETICAL CHEMISTRY

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

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