VIBRATIONAL STUDY AND SEMIEMPIRICAL CALCULATION FOR THE HEXAAZACYCLOPHANE COPPER(II) COMPLEX

Authors
CAMPOSVALLETTE MM CLAVIJO RE MENDIZABAL F DIAZ G COSTAMAGNA J CANALES J VARGAS J
Citation
Mm. Camposvallette et al., VIBRATIONAL STUDY AND SEMIEMPIRICAL CALCULATION FOR THE HEXAAZACYCLOPHANE COPPER(II) COMPLEX, Vibrational spectroscopy, 14(1), 1997, pp. 71-78
Citations number
47
Categorie Soggetti
Spectroscopy,"Chemistry Analytical","Chemistry Physical
Journal title
Vibrational spectroscopy → ACNP
ISSN journal
09242031
Volume
14
Issue
1
Year of publication
1997
Pages
71 - 78
Database
ISI
SICI code
0924-2031(1997)14:1<71:VSASCF>2.0.ZU;2-J
Abstract
The FTIR and Raman spectra of the hexaazacyclophane Cu(II) complex wer e recorded, and analyzed from a normal coordinate treatment by using a n extended number of internal coordinates. The CuN force constant equa l to 1.0 mdyn Angstrom(-1) represents satisfactorily the CuN bonding. Bond orders and total charge density for the metal free macrocycle and the complex were calculated within the molecular orbital theory frame work at the INDO/1 level. Semiempirical results suggest a high electro nic density on the coordination site.