DFT study on the electronic structure, energetics and spectral properties of several bis(organohydrazido(2-)) molybdenum complexes containing substituted phosphines and chloro atoms as ancillary ligands

Zárate, Ximena; Schott, Eduardo; MacLeod‐Carey, Desmond; Bustos, Carlos; Arratia‐Pérez, Ramiro

doi:10.1016/j.theochem.2010.07.021

Cited by 16 publications

(5 citation statements)

References 58 publications

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“…Despite the difficult performance of benchmarks for this kind of systems, especially due to the requested resources, TD-DFT methods have become useful tools used by theorists and experiments to examine, understand, and predict the optical and chemical behavior of different types of organic and inorganic compounds [ 43 , 44 , 45 , 46 ] due to the remarkable ratio of accuracy and computational time.…”

Section: Resultsmentioning

confidence: 99%

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

Bechaieb

Alshammari

Lemine

et al. 2022

IJMS

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In this study, we report the synthesis of a new organic–inorganic molecular salt of the clinically used antifungal drug fluconazole, (H2Fluconazole).SnCl6.2H2O. By detailed investigation and analysis of its structural properties, we show that the structure represents a 0D structure built of alternating organic and inorganic zig-zag layers along the crystallographic c-axis and the primary supramolecular synthons in this salt are hydrogen bonding, F···π and halogen bonding interactions. Magnetic measurements reveal the co-existence of weak ferromagnetic behavior at low magnetic field and large diamagnetic contributions, indicating that the synthesized material behaves mainly as a diamagnetic material, with very low magnetic susceptibility and with a band gap energy of 3.6 eV, and the salt is suitable for semiconducting applications. Extensive theoretical study is performed to explain the acceptor donor reactivity of this compound and to predict the Cl-substitution effect by F, Br and I. The energy gap, frontier molecular orbitals (FMOs) and the different chemical reactivity descriptors were evaluated at a high theoretical level. Calculations show that Cl substitution by Br and I generates compounds with more important antioxidant ability and the intramolecular charge transfer linked to the inorganic anion.

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Section: Resultsmentioning

confidence: 99%

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

Bechaieb

Alshammari

Lemine

et al. 2022

IJMS

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“…TD-DFT is a useful method for studying excitation energies, and its application has increased in the recent years This method does give some errors in the excitation energies of charge-transfer states, however; better results may be obtained by using hybrid functionals which include a mixture of exact Hartree-Fock exchange with DFT exchange correlation 32 . The calculated electronic excitation energies and transition wavelengths (l cal ) of the complexes, along with their oscillator strengths, assignments and transitions with significant coefficients of the wave function are listed in Table 4, along with the experimental transition wavelengths (l exp ).…”

Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Study of the Substituted (?6-arene)Cr(CO)3 Complexes

Purwoko¹,

Hadisaputra²

2017

Orient. J. Chem

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Synthesis of arenetricarbonylchromium(0) complexes, [(η 6 -arene)Cr(CO) 3 ], has been carried out, wherein arene were benzene (Ph), chlorobenzene (PhCl), phenyl trimethyl silane (PhSiMe 3 ), and acenaphthene (PhNp). Characterization of the compounds was carried out using NMR, IR and UV-visible spectrophotometers. Electronic absorption of these complexes were measured in various solvents namely methanol, methylene chloride, chloroform, benzene, and isooctane. The complexes showed the electronic absorption of the lowest in the energy range of 313-320 nm, with a relatively high intensity. Density functional theory at the B3LYP/LanL2DZ level of theory was also used to study the geometry parameters, binding energy (BE), vibrational spectra, electronic spectra, frontier molecular orbital (NBO analysis), charge transfer (CT) of the complexes. It was found that the order of the complex stability is: (PhSiMe 3 )Cr(CO) 3 > (Ph)Cr(CO) 3 > (PhNp)Cr(CO) 3 > (PhCl)Cr(CO) 3 . The NBO analysis showed that the stability of the complexes arising from intramolecular interactions and electron delocalization in which synergistic interaction occurs in the arene hyper conjugative orbital ring for metal antibonding orbital and back donation (via metal bonding orbital to bond antibonding orbital ring). The electronic spectrum shows the charge transfer is dominated by ligand to metal charge transfer (LMCT) transition, except for (PhNpe) Cr(CO) 3 that is dominated by metal to ligand charge transfer (MLCT) and only a small portion is set to d-d transition.

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“…DFT method and frontier molecular orbitals (FMOs) analysis are now essential instruments employed by both theorists and experimentalists to explore, comprehend, and forecast chemical properties of organic and inorganic compounds [31][32][33][34]. This is chiefly attributable to the exceptional balance struck between precision and computational efficiency.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex

Ali,

Bechaieb,

Al-Salahi

et al. 2023

Crystals

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Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)2[CoII(NCS)4], (1), where TPT is triphenyl tetrazolium. The study combines experimental and theoretical approaches to elucidate the 3D framework of the crystal structure, characterized by hydrogen-bonded interactions between (TPT)+ cations and [Co(NCS)4]2− anions. Hirshfeld surface analysis, along with associated two-dimensional fingerprints, is employed to comprehensively investigate and quantify intermolecular interactions within the structure. The enrichment ratio is calculated for non-covalent contacts, providing insight into their propensity to influence crystal packing interactions. Void analysis is conducted to predict the mechanical behavior of the compound. Utilizing Bravais-Friedel, Donnay-Harker (BFDH), and growth morphology (GM) techniques, the external morphology of (TPT)2[CoII(NCS)4] is predicted. Experimental observations align well with BFDH predictions, with slight deviations from the GM model. Quantum computational calculations of the synthesized compounds is performed in the ground state using the DFT/UB3LYP level of theory. These calculations assess the molecule’s stability and chemical reactivity, including the computation of the HOMO-LUMO energy difference and other chemical descriptors. The study provides a comprehensive exploration of the newly synthesized polymorph, shedding light on its crystal structure, intermolecular interactions, mechanical behavior, and external morphology, supported by both experimental and computational analyses.

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DFT study on the electronic structure, energetics and spectral properties of several bis(organohydrazido(2-)) molybdenum complexes containing substituted phosphines and chloro atoms as ancillary ligands

Cited by 16 publications

References 58 publications

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

Experimental and Theoretical Study of the Substituted (?6-arene)Cr(CO)3 Complexes

Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex

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