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

Alireza Ariafard; Maryam Daghighi Asli; Hamidreza Aghabozorg; Hossein Aghabozorg; Majid Monajjemi

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)

Alireza Ariafard, Maryam Daghighi Asli, Hamidreza Aghabozorg, Hossein Aghabozorg, Majid Monajjemi^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

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'.

Original language	English
Pages (from-to)	49-56
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	636
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(03)00365-8
Publication status	Published - 30 Sept 2003
Externally published	Yes

Access to Document

10.1016/S0166-1280(03)00365-8

Cite this

@article{645a72162f044d9cbf5b915ad06d2924,

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

abstract = "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'.",

keywords = "C-N bond rotation, Dithiocarbamate ligands, Natural bond orbital",

author = "Alireza Ariafard and Asli, {Maryam Daghighi} and Hamidreza Aghabozorg and Hossein Aghabozorg and Majid Monajjemi",

year = "2003",

month = sep,

day = "30",

doi = "10.1016/S0166-1280(03)00365-8",

language = "English",

volume = "636",

pages = "49--56",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L')(H2dtc) (TM = Ir, Rh)

AU - Ariafard, Alireza

AU - Asli, Maryam Daghighi

AU - Aghabozorg, Hamidreza

AU - Aghabozorg, Hossein

AU - Monajjemi, Majid

PY - 2003/9/30

Y1 - 2003/9/30

N2 - 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'.

AB - 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'.

KW - C-N bond rotation

KW - Dithiocarbamate ligands

KW - Natural bond orbital

UR - http://www.scopus.com/inward/record.url?scp=0142105930&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(03)00365-8

DO - 10.1016/S0166-1280(03)00365-8

M3 - Article

AN - SCOPUS:0142105930

SN - 0166-1280

VL - 636

SP - 49

EP - 56

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this