Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H<sub>2</sub>dtc) (TM = Ir, Rh)

Ariafard, Alireza; Asli, Maryam Daghighi; Aghabozorg, Hamidreza; Aghabozorg, Hossein; MONAJJEMI, Majıd

doi:10.1016/S0166-1280(03)00365-8

Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H₂dtc) (TM = Ir, Rh)

Yazarlar (5)

Alireza Ariafard Islamic Azad University, Science And Research Branch, İran

Maryam Daghighi Asli Islamic Azad University, Science And Research Branch, İran

Hamidreza Aghabozorg Research Institute Of Petroleum Industry, Tehran, İran

Hossein Aghabozorg
Kharazmi University, İran

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

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure THEOCHEM
Dergi ISSN	0166-1280
Makale Dili	İngilizce	Basım Tarihi	09-2003
Cilt / Sayı / Sayfa	636 / 1 / 49–56	DOI	10.1016/S0166-1280(03)00365-8
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-0142105930&partnerID=MN8TOARS

Özet

Rotational barriers of dithiocarbamate ligands in the four-coordinate complexes TM(L)(L')(H2dtc) (TM = Ir, Rh; L = L' = CO, PH 3, NH3; L = CO, L' = PH3) have been investigated by density functional theory calculations at the B3LYP level. The effects of L and L' ligands, and transition metals on the barriers have been examined. The results show that the rotational barriers decrease with L and L' from having π-acceptor to σ-donor properties. In general, the rotational barriers for Ir complexes slightly change in comparison to those of the Rh analogues. This result indicates that the central metal has slightly effect on this rotation and, it is modified by the electronic properties of L and L'. © 2003 Elsevier B.V. All rights reserved.

Anahtar Kelimeler

C-N bond rotation | Dithiocarbamate ligands | Natural bond orbital

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	5
Scopus	9

Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H₂dtc) (TM = Ir, Rh)

Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H2dtc) (TM = Ir, Rh)

Paylaş

Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H₂dtc) (TM = Ir, Rh)