A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)
Por:
Vetri, Palani, Paularokiadoss, Francisxavier, Celaya, Christian A., Mary Novena L., Thomas, Jisha Mary, Christopher Jeyakumar T.
Publicada:
1 ene 2023
Resumen:
DFT calculations using the B3LYP level of the theory have been done for transition metal carbonyls [M(CO)4] with terminal Silicon Chalcogenides (SiX) complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te). The theoretical investigation regarding the bonding nature of these transition metal carbonyls with terminal SiX complexes has been obtained from the natural population analysis NPA and natural bond order NBO analysis. Wiberg bond indices WBI analysis reveals the bond index of the M-SiX bond. From the frontier molecular orbital FMO analysis, we have predicted the energy gap of (highest occupied molecular orbital) HOMO-LUMO (lowest unoccupied molecular orbital) is in the range of 4.19 eV to 6.31 eV. NBO analysis shows the bond contribution from the M (M = Ni, Pd, and Pt) atom is lesser than that of the Si atom. © 2023 Elsevier B.V.
Filiaciones:
Vetri, Palani:
PG & Research Department of Chemistry, The American College, Tamil Nadu, Madurai, 625002, India
Amer Coll, PG & Res Dept Chem, Madurai 625002, Tamil Nadu, India
Paularokiadoss, Francisxavier:
PG & Research Department of Chemistry, St. Joseph's College of Arts and Science (Autonomous), Tamil Nadu, Cuddalore, 607001, India
St Josephs Coll Arts & Sci Autonomous, PG & Res Dept Chem, Cuddalore 607001, Tamil Nadu, India
Celaya, Christian A.:
Instituto de Energías Renovables, Universidad Nacional Autonoma de ?exico, Piv.Xochicalco s/n.Col. Centro, Morelos, Temixco, C.P.62580, Mexico
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Piv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Mary Novena L.:
Stella Mary's College of Engineering, Aruthenganvilai, Tamil Nadu, Nagercoil, 629202, India
Thomas, Jisha Mary:
Department of Chemistry, Pondicherry University, R. V. Nagar, Puducherry, 605 014, India
Pondicherry Univ, Dept Chem, Rv Nagar 605014, Puducherry, India
Christopher Jeyakumar T.:
PG & Research Department of Chemistry, The American College, Tamil Nadu, Madurai, 625002, India
Stella Marys Coll Engn, Nagercoil 629202, Tamil Nadu, India
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