Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor
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 Structural Chemistry (Q2)
Dergi ISSN 1040-0400 Dergi Bilgileri (2012)
Makale Dili İngilizce Basım Tarihi 04-2012
Cilt / Sayı / Sayfa 23 / 2 / 551–580 DOI 10.1007/s11224-011-9895-8
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-84862645328&partnerID=MN8TOARS
UAK Araştırma Alanları
Özet
The electromagnetic non-bonded interactions of BH 2NBH 2 molecule inside the B 15N 15 ring has been investigated with B3LYP method using EPR-II and EPRIII basis sets. Optimized structures, relative stability, and hyperfine spectroscopic parameters, such as total atomic charges, spin densities, electrical potential, and isotropic Fermi coupling constants of radical, cationic, and anionic forms of BH 2NBH 2 in different loops and bonds have been calculated. The spectral properties have been contributed to explain the characteristics of hyperfine electronic structure. The calculation for the B 15N 15-BH 2NBH 2 system and then for adenine-thymine base pairs coupled with BH 2NBH 2 molecule inside the B 15N 15 ring (A-BNB-T) have been done and three quantized rotational frequencies for transitions among cationic, radical, and anionic have been calculated, too. All observed frequencies appeared in the IR rotational region. So, this system can be used for the measurement of rotational spectra related to electrical voltage differences existing in macromolecules such as proteins and DNA and membrane. Extensive calculations have been carried out on the radical, anionic, and cationic forms of BH 2NBH 2 to obtain data and it has been observed that the radial coordinate of the dipole moment vector (r) as well as the voltage differences (δV) and relative energies (δE) exhibited Gaussian distribution. We have obtained a relationship between dipole moments and the voltage differences and energies of system. © Springer Science+Business Media, LLC 2011.
Anahtar Kelimeler
Boron nitride cages | DFT | Dipole moment | EPR-II | EPR-III | HOMO | Hyperfine properties | LUMO | NBO | Non-bounded interaction | NQR
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 123
Scopus 190
Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor

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İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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