TY - JOUR
T1 - Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory
AU - Poleshchuk, O. Kh
AU - Koput, Ya
AU - Latoshinska, I. N.
AU - Nogai, B.
AU - Shanina, Yu A.
PY - 2000
Y1 - 2000
N2 - The electronic structure of dimeric M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I) was analyzed using the density functional theory. The calculated parameters of the nuclear quadrupole resonance spectra were compared with the experimental values. Binding of the bridging and terminal halogen atoms was examined using the natural orbitals of the metal-halogen bond. The inversion of the halogen NQR frequencies for the compounds of transition and nontransition elements is explained.
AB - The electronic structure of dimeric M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I) was analyzed using the density functional theory. The calculated parameters of the nuclear quadrupole resonance spectra were compared with the experimental values. Binding of the bridging and terminal halogen atoms was examined using the natural orbitals of the metal-halogen bond. The inversion of the halogen NQR frequencies for the compounds of transition and nontransition elements is explained.
UR - http://www.scopus.com/inward/record.url?scp=0033646554&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033646554&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0033646554
VL - 26
SP - 784
EP - 791
JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
SN - 1070-3284
IS - 11
ER -