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Application of density functional theory to infrared absorption intensity calculations on transition-metal carbonyls

https://doi.org/10.1021/j100196a016
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QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00327openalex-snapshot
Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods
inferred← citeshttps://doi.org/10.1021/acs.joc.4c01375openalex-snapshot
Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06718openalex-snapshot
The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02860openalex-snapshot
Cholesterol Conformational Structures in Phospholipid Membranes
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10335openalex-snapshot
Effect of Transition Metal Fragments on the Reverse Fritsch–Buttenberg–Wiechell Type Ring Contraction Reaction of Metallabenzynes to Metal–Carbene Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10576openalex-snapshot
Effects of Conformational Variation on Structural Insights from Solution-Phase Surface-Enhanced Raman Spectroscopy
inferred← citeshttps://doi.org/10.1021/acsomega.9b04421openalex-snapshot
DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N -Methylacetamide Fine Components
inferred← citeshttps://doi.org/10.1021/cg100951yopenalex-snapshot
Parametrization of a Force Field for Te−N Secondary Bonding Interactions and Its Application in the Design of Supramolecular Structures Based on Heterocyclic Building Blocks
inferred← citeshttps://doi.org/10.1021/cg800512kopenalex-snapshot
Pseudopolymorphism in Nickel(II) Complexes with 6-Methylpicolinate. Synthesis, Structural, Spectroscopic, Thermal, and Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1021/cr980401lopenalex-snapshot
The Nature of the Bonding in Transition-Metal Compounds
inferred← citeshttps://doi.org/10.1021/ct9001569openalex-snapshot
Capturing the Trans Influence in Low-Spin d8 Square-Planar Platinum(II) Systems using Molecular Mechanics
inferred← citeshttps://doi.org/10.1021/ic0005691openalex-snapshot
Structural Origin of Two Paramagnetic Species in Six-Coordinated Nitrosoiron(II) Porphyrins Revealed by Density Functional Theory Analysis of the g Tensors
inferred← citeshttps://doi.org/10.1021/ic0496875openalex-snapshot
Structure and Dynamics of a Dihydrogen/Hydride Ansa Molybdenocene Complex
inferred← citeshttps://doi.org/10.1021/ic300821ropenalex-snapshot
Electronic Structure of Six-Membered N-Heterocyclic Carbenes and Its Heavier Analogues: Reactivity of the Lone Pair versus the Exocyclic Double Bond
inferred← citeshttps://doi.org/10.1021/ic702070zopenalex-snapshot
Electronic Structure and Metal−Metal Interactions in Trinuclear Face-Shared [M3X12]3− (M = Mo, W; X = F, Cl, Br, I) Systems
inferred← citeshttps://doi.org/10.1021/ic800055copenalex-snapshot
Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ic950738vopenalex-snapshot
Theoretical Study of Ethylene Oligomerization by an Organometallic Nickel Catalyst
inferred← citeshttps://doi.org/10.1021/ic970396oopenalex-snapshot
Ligand Effects in the Models and Mimics of Oxyhemocyanin and Oxytyrosinase. A Density Functional Study of Reversible Dioxygen Binding and Reversible O−O Bond Cleavage
inferred← citeshttps://doi.org/10.1021/ic990633iopenalex-snapshot
Density Functional Description of the Early Stages of the Dioxygenation of [(MeC(CH2PPh2)3)M(catecholate)]+ Complexes [M = Co(III), Ir(III)]: Toward a Rationalization of the Catalytic Mechanism of Ring-Opening Dioxygenases
inferred← citeshttps://doi.org/10.1021/ja001194lopenalex-snapshot
The Conformational Origin of the Barrier to the Formation of Neighboring Group Assistance in Glycosylation Reactions: A Dynamical Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/ja044005yopenalex-snapshot
The Nature of the Supramolecular Association of 1,2,5-Chalcogenadiazoles
inferred← citeshttps://doi.org/10.1021/ja053473kopenalex-snapshot
Competition between Metal-Amido and Metal-Imido Chemistries in the Alkaline Earth Series: An Experimental and Theoretical Study of BaNH
inferred← citeshttps://doi.org/10.1021/ja0691324openalex-snapshot
Transition Metal−Carbon Complexes. A Theoretical Study
inferred← citeshttps://doi.org/10.1021/ja901360bopenalex-snapshot
Mechanistic Insights on the Copolymerization of Polar Vinyl Monomers with Neutral Ni(II) Catalysts
inferred← citeshttps://doi.org/10.1021/ja981041mopenalex-snapshot
Exploring the Mechanism of Neighboring Group Assisted Glycosylation Reactions
inferred← citeshttps://doi.org/10.1021/ja994041aopenalex-snapshot
Prediction of EPR g Tensors in Simple d1 Metal Porphyrins with Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jacs.5c10795openalex-snapshot
Reactions of Np(VI) and Pu(VI) with Phenanthroline Result in Bending the [Np VI O 2 ] 2+ Unit and a Reduced Pu(V) Species
inferred← citeshttps://doi.org/10.1021/jp066081oopenalex-snapshot
Density Functional and Ab Initio Study of Cr(CO)n (n = 1−6) Complexes
inferred← citeshttps://doi.org/10.1021/jp0686590openalex-snapshot
Which Configuration is More Stable for La2@C80, D3d or D2h? Recomputation with ZORA Methods within ADF
inferred← citeshttps://doi.org/10.1021/jp401128kopenalex-snapshot
Multireference Ab Initio Study of the Ground and Low-Lying Excited States of Cr(CO)2 and Cr(CO)3
inferred← citeshttps://doi.org/10.1021/jp952677sopenalex-snapshot
Reliable Reaction Enthalpies for Neutral Amide Hydrolysis and the Heat of Formation for Formamide
inferred← citeshttps://doi.org/10.1021/jp972404sopenalex-snapshot
Reactions of Cobalt Cluster Anions with Oxygen, Nitrogen, and Carbon Monoxide
inferred← citeshttps://doi.org/10.1021/jp983600hopenalex-snapshot
Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp992612fopenalex-snapshot
Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory
inferred← citeshttps://doi.org/10.1021/om000274vopenalex-snapshot
Electronic Structures of Transition Metal Phosphorus Monoxide Complexes
inferred← citeshttps://doi.org/10.1021/om010044wopenalex-snapshot
Theoretical Study of the Oxidative Addition of Ammonia to Various Unsaturated Low-Valent Transition Metal Species
inferred← citeshttps://doi.org/10.1021/om049101mopenalex-snapshot
Ultrafast Infrared Mechanistic Studies of the Interaction of 1-Hexyne with Group 6 Hexacarbonyl Complexes
inferred← citeshttps://doi.org/10.1021/om901089zopenalex-snapshot
The Coordination Chemistry of Azulene: A Comprehensive DFT Investigation
inferred← citeshttps://doi.org/10.1021/om9600203openalex-snapshot
Density Functional Study of C−H and O−H Bond Activation by Transition Metal d0−Oxo Complexes: 1. Thermodynamic Considerations
inferred← citeshttps://doi.org/10.1021/om960896+openalex-snapshot
Structure and Fluxional Behavior of (η 4 -butadiene)Fe(CO) 2 L (L = CO, PH 3 , PMe 3 ) Complexes. A Density Functional Study
inferred← citeshttps://doi.org/10.1021/om960921bopenalex-snapshot
Coordinative Behavior of the CNCN Ligand. Experimental and Density Functional Study of Spectroscopic Properties and Bonding in the Cr(CO)5CNCN Complex
inferred← citeshttps://doi.org/10.1023/a:1021339102661openalex-snapshot
Analysis of vibrational spectra of naphthalene, deuterionaphthalenes, and chromium (η6-naphthalene)tricarbonyl based on density functional calculations
inferred← citeshttps://doi.org/10.1039/b212309fopenalex-snapshot
Theoretical studies on C–heteroatom bond formation via reductive elimination from group 10 M(PH 3 ) 2 (CH 3 )(X) species (X = CH 3 , NH 2 , OH, SH) and the determination of metal–X bond strengths using density functional theory
inferred← citeshttps://doi.org/10.1039/b407515copenalex-snapshot
Activation and cleavage of dinitrogen by three-coordinate metal complexes involving Mo(iii) and Nb(ii/iii)
inferred← citeshttps://doi.org/10.1039/b413766copenalex-snapshot
Ligand rotation in [Ar(R)N] 3 M-N 2 -M′[N(R)Ar] 3 (M, M′ = Mo III , Nb III ; R = i Pr and t Bu) dimers
inferred← citeshttps://doi.org/10.1039/b701050hopenalex-snapshot
Rationalizing the different products in the reaction of N2 with three-coordinate MoL3 complexes
inferred← citeshttps://doi.org/10.1039/b701683bopenalex-snapshot
A DFT based investigation into the electronic structure and properties of hydride rich rhodium clusters
inferred← citeshttps://doi.org/10.1039/b713757eopenalex-snapshot
Investigating CN – cleavage by three-coordinate M[N(R)Ar] 3 complexes
inferred← citeshttps://doi.org/10.1039/b801037dopenalex-snapshot
6-Coordinate tungsten(vi) tris-n-isopropylanilide complexes: products of terminal oxo and nitrido transformations effected by main group electrophiles
inferred← citeshttps://doi.org/10.1039/b919209copenalex-snapshot
Using EPR to follow reversible dihydrogen addition to paramagnetic clusters of high hydride count: [Rh 6 (PCy 3 ) 6 H 12 ] + and [Rh 6 (PCy 3 ) 6 H 14 ] +
inferred← citeshttps://doi.org/10.1039/b924999kopenalex-snapshot
Activation and cleavage of the N–N bond in side-on bound [L2M-NN-ML2] (L = NH2, NMe2, NiPr2, C5H5, C5Me4H) dinitrogen complexes of transition metals from groups 4 through 9
inferred← citeshttps://doi.org/10.1039/c1dt10225gopenalex-snapshot
Achieving C–N bond cleavage in dinuclear metal cyanide complexes
inferred← citeshttps://doi.org/10.1039/c1nj20240eopenalex-snapshot
Electronic structure and metal–metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation
inferred← citeshttps://doi.org/10.1039/c3dt32749copenalex-snapshot
Neutral tricoordinated beryllium(0) compounds – isostructural to BH3 but isoelectronic to NH3
inferred← citeshttps://doi.org/10.1039/c3dt51428eopenalex-snapshot
Ring contraction of six-membered metallabenzynes to five-membered metal–carbene complexes: a comparison with organic analogues
inferred← citeshttps://doi.org/10.1039/c3nj00196bopenalex-snapshot
Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation
inferred← citeshttps://doi.org/10.1039/c3nj41126eopenalex-snapshot
Diferrocenylpyrylium salts and electron rich bispyran from oxidative coupling of ferrocenylpyran. Example of redox systems switched by proton transfer
inferred← citeshttps://doi.org/10.1039/c5dt04314jopenalex-snapshot
Synthetic, structural, and computational investigations of N-alkyl benzo-2,1,3-selenadiazolium iodides and their supramolecular aggregates
inferred← citeshttps://doi.org/10.1039/c5nj02595hopenalex-snapshot
Coordination chemistry of mixed M(benzene)(cyclopendadienyl) sandwich complexes: electronic properties and bonding analysis
inferred← citeshttps://doi.org/10.1039/c6dt00657dopenalex-snapshot
A DFT study to unravel the ligand exchange kinetics and thermodynamics of Os VIII oxo/hydroxido/aqua complexes in aqueous matrices
inferred← citeshttps://doi.org/10.1039/c7dt02911jopenalex-snapshot
Ring contraction of metallabenzooxirene to metal carbonyl complexes – a comparative study with the Wolff rearrangement of oxirene and benzooxirene
inferred← citeshttps://doi.org/10.1039/c8ra08739copenalex-snapshot
Experimental and theoretical investigation of cyclometallated platinum( ii ) complex containing adamantanemethylcyanamide and 1,4-naphthoquinone derivative as ligands: synthesis, characterization, interacting with guanine and cytotoxic activity
inferred← citeshttps://doi.org/10.1039/d0cp02118kopenalex-snapshot
Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility
inferred← citeshttps://doi.org/10.1039/d1nj06029eopenalex-snapshot
Preorganization of N,O-hybrid phosphine oxide chelators for effective extraction of trivalent Am/Eu ions – a computational study
inferred← citeshttps://doi.org/10.1039/d1qi00097gopenalex-snapshot
Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions – a relativistic DFT study
inferred← citeshttps://doi.org/10.1039/d3na00252gopenalex-snapshot
A tube-like Pd@coordination polymer with enhanced solar light harvesting for boosting photocatalytic H 2 production in a wide pH range and seawater
inferred← citeshttps://doi.org/10.1039/d5nr01400jopenalex-snapshot
How many electrons to stabilize the icosahedral Cu 55 core in ligated nanoclusters? The example of [Cu 55 (NHC) 6 ]
inferred← citeshttps://doi.org/10.1063/1.464983openalex-snapshot
The harmonic force field of benzene. A local density functional study
inferred← citeshttps://doi.org/10.1063/1.466129openalex-snapshot
A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO
inferred← citeshttps://doi.org/10.1063/1.466433openalex-snapshot
Density functional study of nitrogen oxides
inferred← citeshttps://doi.org/10.1063/1.467142openalex-snapshot
Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections
inferred← citeshttps://doi.org/10.1063/1.468839openalex-snapshot
Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]
inferred← citeshttps://doi.org/10.1063/1.469710openalex-snapshot
Theoretical study of the Cu(H2O) and Cu(NH3) complexes and their photolysis products
inferred← citeshttps://doi.org/10.1063/1.470783openalex-snapshot
Raman intensities from Kohn–Sham calculations
inferred← citeshttps://doi.org/10.1063/1.474629openalex-snapshot
Laser spectroscopy of the à 2Π←X 2Σ+ transition of ytterbium monoacetylide
inferred← citeshttps://doi.org/10.1063/1.477568openalex-snapshot
Ionization potentials and bond energies of TiO, ZrO, NbO and MoO
inferred← citeshttps://doi.org/10.1063/1.4983125openalex-snapshot
Penta- and tetracarbonyls of Ru, Os, and Hs: Electronic structure, bonding, and volatility
inferred← citeshttps://doi.org/10.1063/1.5055066openalex-snapshot
Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility
inferred← citeshttps://doi.org/10.1063/5.0245629openalex-snapshot
Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics
inferred← citeshttps://doi.org/10.1073/pnas.1012293108openalex-snapshot
Molecular vibration-sensing component in Drosophila melanogaster olfaction
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