Non-covalent attraction of B2N(-,0) and repulsion of B2N(+) in the BnNn ring: a quantum rotatory due to an external field

MONAJJEMI, Majıd

doi:10.1007/s00214-015-1668-9

Non-covalent attraction of B₂N^(-,0) and repulsion of B₂N⁽⁺⁾ in the B_nN_n ring: a quantum rotatory due to an external field

Yazarlar (1)

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

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Theoretical Chemistry Accounts (Q2)
Dergi ISSN	1432-881X Dergi Bilgileri (2015)
Makale Dili	İngilizce	Basım Tarihi	05-2015
Cilt / Sayı / Sayfa	134 / 6 / –	DOI	10.1007/s00214-015-1668-9
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84930221895&partnerID=MN8TOARS
UAK Araştırma Alanları

Özet

The three radical, anion and cation forms of B2N^(−,0,+) have been studied inside the B12N12 ring and compared with one another in terms of non-covalent interaction. Not only does the symmetry breaking (SB) of B2N^(−,0,+) exhibit an energy barrier in the scale of millihartree (10–50) (depending on whether it is in on ionic or neutral forms), but it also create several SBs through the asymmetry stretching and bending mode interactions. We have previously figured out that the double well minimum of the BNB’s potential diagram is due to the lack of the proper permutational symmetry of its wave function and charge distribution. In this study, an extreme enhancement in the energy barrier of SB effect was observed upon the interaction of BNB (both radical and cation) with B12N12 ring. Such amount was not observed for the isolated BNB structure. Depending on the diameter of BnNn and whether the system is ionic or radical, the interaction of B2N^(0,−,+) with the ring is either repulsive or attractive. The BN^(−,0,+) B–B12N12 system works as a quantum rotatory system, which has a range of spectrum in the IR region due to the alternative attraction and repulsion forces.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	84
Scopus	126

Non-covalent attraction of B₂N^(-,0) and repulsion of B₂N⁽⁺⁾ in the B_nN_n ring: a quantum rotatory due to an external field

Dergi Adı	THEORETICAL CHEMISTRY ACCOUNTS
Kısa Adı	THEOR CHEM ACC
Yayıncı	SPRINGER
Açık Erişim	Evet
ISSN	1432-881X
E-ISSN	1432-2234
Wos Quartile	Q2
Scopus Quartile	Q3
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	PHYSICAL AND THEORETICAL CHEMISTRY

Non-covalent attraction of B2N(-,0) and repulsion of B2N(+) in the BnNn ring: a quantum rotatory due to an external field

Paylaş

Non-covalent attraction of B₂N^(-,0) and repulsion of B₂N⁽⁺⁾ in the B_nN_n ring: a quantum rotatory due to an external field