Publication Date:
2017-12-17
Description:
Using harmonic and anharmonic DFT calculations, we have established a general correlation between B-H stretching frequencies and B-H bond lengths valid for the closoboranes B x H x 2- (x=6-12), substituted closoboranes B 12 H 12- n X n 2- (with X=F, Cl, Br and n = 1-3 and 9-12) and the carboranes CB 9 H 10 - and CB 11 H 12 - , suggesting that this correlation is also applicable to other similar species. It appears that the average B-H stretching frequency observed around 2500 cm −1 shift by about -100 cm −1 if the average B-H bond length increases by 1 pm. In contrast to BH 4 - , the B-H bond in closoboranes is practically covalent and the correlation evidenced between its stretching frequency and its length proves to be similar to the one observed for the C-H bond. This article is protected by copyright. All rights reserved.
Print ISSN:
0018-019X
Electronic ISSN:
1522-2675
Topics:
Chemistry and Pharmacology
Permalink