Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes: quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms

Marjani

2020

Eurasian Chem. Commun.

In the present study, the stability of seven and six-membered isomers of B7  anion were considered in the triplet and singlet states at the M062X/6-311+G(d,p) level of the theory. The frontier orbital energy and HOMO-LUMO gaps of these isomers were calculated. A vibrational analysis performed at each stationary point was confirmed as a minimum energy. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were employed for illustration of the B-B bonds in the most stable isomer of B7anion. Aromaticity of this structure was studied in terms of the calculated nucleus independent chemical shift (NICS) values. Keywords: B7anion; photoelectron sepectrum (PES); nucleus independent chemical shift (NICS); quantum theory of atoms in molecules (QTAIM); natural bond analysis (NBO).

Section:  (Bbasal-b Axial)mentioning

confidence: 99%

A computational investigation on the stability and properties of the various isomers of [B7]- anion

Hajhoseinzadeh

Marjani

2020

Eurasian Chem. Commun.

“…This is why many theoretical studies have been conducted to show how various substituents influence the properties of organometallic complexes. [21][22][23][24][25][26][27][28][29][30][31][32][33] Several studies have dealt with the determination and/or prediction of the steric and electronics factors of phosphine ligands. Among these descriptors, Tolman's electronic parameter (TEP) and its cone angle are still universally accepted for measuring the net donating ability of a tertiary phosphine and its steric effect, respectively.…”

Section: Introductionmentioning

confidence: 99%

Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex

Parsa

Marjani

2020

J Chinese Chemical Soc

Self Cite

This study examined the effects of phosphine ligand on the structure and electronic properties of (C 5 H 4 )Re(PX 3 ) 3 Cl rhenabenzyne complexes (X = H, F, Cl, Me) using the hybrid density functional MPW1PW91. Variations in the structure, dipole moment, electronic spatial extent (ESE), and aromaticity of the title complex were studied. In addition, adiabatic and vertical ionization potential and electron affinity values of these complexes were calculated. Correlations between the calculated parameters and Tolman cone angles (θ), Tolman's Electronic Parameter (TEP), as well as the Crabtree's DFT Electronic Parameter (CEP) of the phosphine ligands were illustrated. The paradelocalization index (PDI) was used to investigate aromaticity in these systems. Natural bond orbital analysis (NBO) was employed for a comprehensive insight into the nature of the bonds in these complexes. K E Y W O R D S natural bond orbital analysis (NBO), Para-delocalization index (PDI), phosphine ligand, rhenabenzyne, Tolman cone angles, Tolman's electronic parameter (TEP)

“…It is why some theoretical researches were handled to indicate how multiple substituents affect the features of organometallic complexes. [9][10][11][12][13][14][15][16][17][18][19][20][21] Some researches were dealt to the identification and/or forecasting of the steric and electronics elements of phosphine ligands. Considering these descriptors, Tolman's electronic parameter (TEP) and its cone angle are still universally accepted for measuring the net donating ability of a tertiary phosphine and its steric influence, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, the existence of various substituents influences the physical, electronic, and spectroscopic characteristics of molecules. It is why some theoretical researches were handled to indicate how multiple substituents affect the features of organometallic complexes 9–21 . Some researches were dealt to the identification and/or forecasting of the steric and electronics elements of phosphine ligands.…”

Section: Introductionmentioning

confidence: 99%

Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η³‐dienyl)Ir(PX₃)₃; (X = H, F, Cl, Me) complexes

Sofiyani

Emami

2020

J Chinese Chemical Soc

Self Cite

The structure, electronic properties, and the slippage of cyclopentadienyl (Cp) and indenyl (In) ligands in the (η 3 -dienyl)Ir(PX 3 ) 3 ; (X = H, F, Cl, Me) complexes were illustrated using the hybrid density functional MPW1PW91 theory. The characteristics of chemical bond among the [Ir(PX 3 ) 3 ] + and monoanionic dienyl ligands (Cp and In) fragments was surveyed by the energy decomposition analysis (EDA). Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA) were utilized to investigate the electron transfer among the fragments in the studying complexes. The correlations among the computed parameters and Tolman cone angles (θ), Tolman's Electronic Parameter (TEP), as well as the Crabtree's DFT Electronic Parameter (CEP) of the phosphine ligands were explained. K E Y W O R D S charge decomposition analysis (CDA), Crabtree's DFT electronic parameter (CEP), energy decomposition analysis (EDA), extended charge decomposition analysis (ECDA), substituent effect, Tolman cone angles (θ), Tolman's electronic parameter (TEP)