Can we quantitatively evaluate the mutual impacts of intramolecular metal–ligand bonds the same as intermolecular noncovalent bonds?
SS Movafagh, S Salehzadeh - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In this paper, we have reviewed several equations for calculating the cooperative energy of
two chemical bonds between three fragments/species, regardless of whether they are …
two chemical bonds between three fragments/species, regardless of whether they are …
The nature and degree of the cooperativity of (η 5-C 5 H 5)–metal and metal–CO bonds in half-sandwich complexes of groups 5, 7, 9, and 11 transition metals
SS Movafagh, Y Gholiee, S Salehzadeh - New Journal of Chemistry, 2024 - pubs.rsc.org
In this computational study the nature of metal–ligand bonds and their cooperativity in
organotransition metal complexes of the type [(η5-C5H5) M (CO) n], where n= 1, M= Cu (I) …
organotransition metal complexes of the type [(η5-C5H5) M (CO) n], where n= 1, M= Cu (I) …
The Degree and Origin of the Cooperativity of the Chalcogen (Ch··· N) and Dihydrogen (H··· H) Bonds in Some Triad Systems
A Soufi, S Salehzadeh - Journal of Computational Chemistry, 2025 - Wiley Online Library
The strength and cooperative energy of chalcogen and dihydrogen bonds in some ABC triad
systems of the types XHTe… NCH… HY (X= F, Cl, Br, I, H; Y= Li, Na, BeH, MgH) and …
systems of the types XHTe… NCH… HY (X= F, Cl, Br, I, H; Y= Li, Na, BeH, MgH) and …
Electronic structure, nature of bond and carbonyl vibrational frequency analysis of half-sandwich complexes [(η6-arene) M (CO) 3](arene= hexafluorobenzene, 1, 3, 5 …
Z Nassery-Thekyeh, Y Gholiee - Computational and Theoretical Chemistry, 2022 - Elsevier
In this paper, half-sandwich complexes [(η 6-arene) M (CO) 3](arene= hexafluorobenzene,
1, 3, 5-trifluorobenzene, benzene, 1, 3, 5-trimethylbenzene, hexamethylbenzene; M= Cr, Mo …
1, 3, 5-trifluorobenzene, benzene, 1, 3, 5-trimethylbenzene, hexamethylbenzene; M= Cr, Mo …
Significant geometry and charge difference between the E 5 4− bare clusters of group 14 Zintl anions and their coordinated form in [E 5 {M (CO) 3} 2] 4−(E= Si, Ge, Sn …
Y Gholiee, S Salehzadeh, S Khodaveisi - New Journal of Chemistry, 2019 - pubs.rsc.org
In this paper, at first, the possible structures for E5n Zintl ions (E= Si, Ge, Sn, Pb; n= 0, 2−,
4−) were investigated at the BP86/def2-TZVPP and M06-2X/def2-TZVPP levels of theory …
4−) were investigated at the BP86/def2-TZVPP and M06-2X/def2-TZVPP levels of theory …
A computational study on the nature, strength and cooperativity of bonds in [M (η 5–C 60 Me 5)(CO) n] and [M (η 5–Cp)(CO) n](n= 3, M= Mn (i), Tc (i), Re (i); n= 2, M …
S Hokmi, S Salehzadeh, Y Gholiee - New Journal of Chemistry, 2022 - pubs.rsc.org
In this paper, a computational study, at the M06L/def2-SVP and BP86/def2-SVP levels of
theory, on [M (η5–C60Me5)(CO) n](n= 3, M= Mn (I), Tc (I), Re (I); n= 2, M= Co (I), Rh (I), Ir (I)) …
theory, on [M (η5–C60Me5)(CO) n](n= 3, M= Mn (I), Tc (I), Re (I); n= 2, M= Co (I), Rh (I), Ir (I)) …
The comparison of structure, nature of bond, and electronic transitions in [M(η5‐Cp)(η5‐C60Me5)] (M = Fe2+, Ru2+, Os2+) hybrids and corresponding …
S Hokmi, S Salehzadeh… - Journal of Computational …, 2021 - Wiley Online Library
In this paper, metallocene‐fullerene hybrid complexes,[M (η 5‐Cp)(η 5‐C60Me5)](M= Fe2+,
Ru2+, Os2+), as well as corresponding classical metallocenes have been studied …
Ru2+, Os2+), as well as corresponding classical metallocenes have been studied …
Nature and strength of metal-dichalcogenolate bond in homoleptic square-planar d8 metal bis (1, 2-dichalcogenolate) complexes [M (E2C2 (CN) 2) 2] 2–(E= S, Se, Te; …
L Najafi, Y Gholiee - Journal of Organometallic Chemistry, 2023 - Elsevier
In this work, the interactions between the fragments in homoleptic square-planar d 8 metal
bis (1, 2-dichalcogenolate) complexes [M (E 2 C 2 (CN) 2) 2] 2–(E= S, Se, Te; M= Ni (II), Pd …
bis (1, 2-dichalcogenolate) complexes [M (E 2 C 2 (CN) 2) 2] 2–(E= S, Se, Te; M= Ni (II), Pd …
Quantum investigation into intermolecular interactions between bisphenol A and 2-vinyl/4-vinylpyridine: Theoretical insight into molecular imprinting complexes
P Zhang, X Ji, H Zhang, B Xia - Computational and Theoretical Chemistry, 2017 - Elsevier
Molecular imprinting complexes of bisphenol A (BPA) templates with the isomeric functional
monomers 2-vinylpyridine (2-Vpy, a) and 4-vinylpyridine (4-Vpy, b) in a molar ratio of 1: 1 …
monomers 2-vinylpyridine (2-Vpy, a) and 4-vinylpyridine (4-Vpy, b) in a molar ratio of 1: 1 …
A Theoretical Study on the Strength and Nature of Metal-dithiolate Bond in Homoleptic Complexes [M (S2C2R2) 2] 2–(M= Ni (II), Pd (II), Pt (II); R= H, Me, CN)
Y Gholiee, S Salehzadeh - Inorganic Chemistry Research, 2023 - inorgchemres.org
A theoretical study is reported on the strength and nature of metal-ligand bond in some
dianionic metal-bis (dithiolate) complexes [ML2] 2–(M= Ni (II), Pd (II), Pt (II); L= S_2 C_2 …
dianionic metal-bis (dithiolate) complexes [ML2] 2–(M= Ni (II), Pd (II), Pt (II); L= S_2 C_2 …