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Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method

https://doi.org/10.1021/ic50197a006
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inferred← citeshttps://doi.org/10.1002/chem.202501277openalex-snapshot
Novel Helical Metallocryptand for Size‐Selective Recognition of Amino Acid Derivatives with Aliphatic Side Chains
inferred← citeshttps://doi.org/10.1002/chem.71583openalex-snapshot
Iso‐Tellurazole N ‐Oxides Assemble Adaptively Folded Macrocyclic Dodecamers
inferred← citeshttps://doi.org/10.1002/chin.197942085openalex-snapshot
ChemInform Abstract: CARBON MONOXIDE, CARBON MONOSULFIDE, MOLECULAR NITROGEN, PHOSPHORUS TRIFLUORIDE, AND METHYL ISOCYANIDE AS Σ DONORS AND Π ACCEPTORS. A THEORETICAL STUDY BY THE HARTREE‐FOCK‐SLATER TRANSITION‐STATE METHOD
inferred← citeshttps://doi.org/10.1002/cjoc.202100891openalex-snapshot
Halogen Bond Catalysis on Carbonyl–Olefin Ring‐Closing Metathesis Reaction: Comparison with Lewis Acid Catalysis
inferred← citeshttps://doi.org/10.1002/cphc.200301069openalex-snapshot
Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/cphc.200600216openalex-snapshot
Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine
inferred← citeshttps://doi.org/10.1002/cphc.200900781openalex-snapshot
Coupling Interactions between Sulfurous Acid and the Hydroperoxyl Radical
inferred← citeshttps://doi.org/10.1002/cphc.201200097openalex-snapshot
Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms
inferred← citeshttps://doi.org/10.1002/cphc.201300596openalex-snapshot
Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT‐Based Reactivity Indices
inferred← citeshttps://doi.org/10.1002/cphc.201501130openalex-snapshot
Source of Cooperativity in Halogen‐Bonded Haloamine Tetramers
inferred← citeshttps://doi.org/10.1002/cphc.201700574openalex-snapshot
π⋅⋅⋅H+⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations
inferred← citeshttps://doi.org/10.1002/cphc.201800274openalex-snapshot
Coordination of Be and Mg Centres by HCN Ligands – Be…N and Mg…N Interactions
inferred← citeshttps://doi.org/10.1002/cphc.201800297openalex-snapshot
Comprehensive Theoretical Study of Interactions between Ag+ and Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1002/cphc.201800955openalex-snapshot
“Through‐Space” Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids
inferred← citeshttps://doi.org/10.1002/cphc.201900045openalex-snapshot
A−H…σ Hydrogen Bonds: Dihydrogen and Cycloalkanes as Proton Acceptors
inferred← citeshttps://doi.org/10.1002/cphc.202000321openalex-snapshot
In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host
inferred← citeshttps://doi.org/10.1002/cphc.202000434openalex-snapshot
Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs
inferred← citeshttps://doi.org/10.1002/cphc.202100391openalex-snapshot
Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−
inferred← citeshttps://doi.org/10.1002/cphc.202200488openalex-snapshot
Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach
inferred← citeshttps://doi.org/10.1002/cphc.202200517openalex-snapshot
Ab Initio Study of H‐Bond Dynamics in Three‐Component Crystals Comprising (DABCOH+)n Polycationic Chains
inferred← citeshttps://doi.org/10.1002/cphc.202200761openalex-snapshot
Lewis Acidity Trend of Boron and Aluminium Trihalides: If Not π Back‐Bonding, What Else?**
inferred← citeshttps://doi.org/10.1002/cphc.202300528openalex-snapshot
Organometallic Allene [(μ‐C)(Fe(CO)4)2]: Bridging Carbon Showing Transformation from Classical Electron‐Sharing Bonding to Double σ‐Donor and Double π‐Acceptor Ligation
inferred← citeshttps://doi.org/10.1002/cphc.202400948openalex-snapshot
Perturbational and Variational Energy Decomposition Analysis on Hydrogen Bonds of Coordinated Glycine and Water Molecule
inferred← citeshttps://doi.org/10.1002/cplu.201300169openalex-snapshot
Exploiting the Twofold Donor Ability of Carbodiphosphoranes: Theoretical Studies of [(PPh3)2C→EH2]q (Eq=Be, B+, C2+, N3+, O4+) and Synthesis of the Dication [(Ph3P)2CCH2]2+
inferred← citeshttps://doi.org/10.1002/ejic.200400353openalex-snapshot
The Nature of the M≡E Bond: Theoretical Investigation of the Molecules [(RO)3M≡E] (M = Mo, W; E = N, P, As, Sb, Bi; R = H, Me) and [(Me3CO)3Mo≡P]
inferred← citeshttps://doi.org/10.1002/ejic.200801244openalex-snapshot
The Nature of the Metal–Carbene Bond in Normal and Abnormal Pyridylidene, Quinolylidene and Isoquinolylidene Complexes
inferred← citeshttps://doi.org/10.1002/ejic.200900691openalex-snapshot
Carbodiphosphorane C(PPh3)2 as a Single and Twofold Lewis Base with Boranes: Synthesis, Crystal Structures and Theoretical Studies on [H3B{C(PPh3)2}] and [{(μ‐H)H4B2}{C(PPh3)2}]+
inferred← citeshttps://doi.org/10.1002/ejic.200901212openalex-snapshot
Reaction of Double Ylide C(PPh3)2 with [W(CO)6] – Crystal Structures of [(CO)5W(CCPPh3)] and [(CO)5W{η1‐O2C2(PPh3)2}] and Bonding Analyses of [TM(CCPR3)] Compounds
inferred← citeshttps://doi.org/10.1002/ejic.201000907openalex-snapshot
Bonding Interactions between Nitrous Oxide (N 2 O) and Mono‐Ruthenium Substituted Keggin‐Type Polyoxometalates: Electronic Structures of Ruthenium/N 2 O Adducts
inferred← citeshttps://doi.org/10.1002/ejic.201001200openalex-snapshot
DFT Study on Alkyl‐ and Haloborylene Complexes of Manganese and Rhenium: Structure and Bonding Energy Analysis in [(η 5 ‐C 5 H 5 )(CO) 2 M(BR)] and [(η 5 ‐C 5 H 5 )(CO) 2 M(BX)] (M = Mn, Re; R = Me, Et, i Pr, t Bu; X = F, Cl, Br, I)
inferred← citeshttps://doi.org/10.1002/ejic.201201416openalex-snapshot
Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M2@C50X10 (M = Zn, Cd, Hg; X = CH, N, B)
inferred← citeshttps://doi.org/10.1002/ejic.201300334openalex-snapshot
A PdII Complex Bearing a Benzimidazole‐Derived Ligand with Potentially “Mesoionic and Remote” Character and Its Catalytic Activity
inferred← citeshttps://doi.org/10.1002/ejic.201301630openalex-snapshot
Thermodynamical Criteria of the Higher Selectivity of Zirconium Oxycations over Hafnium Oxycations towards Organophosphorus Ligands: Density Functional Theoretical Investigation
inferred← citeshttps://doi.org/10.1002/ejic.201402008openalex-snapshot
Intermolecular Interactions in Fluorinated Tetraarylporphyrins: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/ejic.201600471openalex-snapshot
Bonding Analysis in Homo‐ and Hetero‐Trihalide Species: A Charge Displacement Study
inferred← citeshttps://doi.org/10.1002/ejic.201600647openalex-snapshot
A Quantitative Description of the σ‐Donor and π‐Acceptor Properties of Substituted Phenanthrolines
inferred← citeshttps://doi.org/10.1002/ejic.201701337openalex-snapshot
Bond Analysis in Dihalogen–Halide and Dihalogen–Dimethylchalcogenide Systems
inferred← citeshttps://doi.org/10.1002/ejic.201800155openalex-snapshot
Regioselective Catalysis by the {Mo132} Nanocapsule: A Computational Inspection
inferred← citeshttps://doi.org/10.1002/ejic.201801119openalex-snapshot
The Origin of the MNXN Metallacycle Flexibility in the Chelate Iminophosphonamide and Amidinate Transition Metal Complexes
inferred← citeshttps://doi.org/10.1002/ejic.201900450openalex-snapshot
Effect of Enhanced Electron Withdrawal on the Cohesion of Cr‐Pd Hemichelates
inferred← citeshttps://doi.org/10.1002/ejic.201901163openalex-snapshot
Cooperative Donor–Acceptor Interactions in Stabilizing Carbene‐Borane and Carbene‐Alane Compounds: A Theoretical Insight
inferred← citeshttps://doi.org/10.1002/ejic.202100444openalex-snapshot
Electronic Structures and Properties of Actinide‐Bimetal Compounds An2O2 (An=Th to Cf) and U2E2 (E=N, F, S)
inferred← citeshttps://doi.org/10.1002/ejic.202200247openalex-snapshot
Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi‐d10 Configurations
inferred← citeshttps://doi.org/10.1002/ejic.202200477openalex-snapshot
Synthesis, Structure, and Bonding Analysis of Lewis Base and Lewis Acid/Base‐Stabilized Phosphanylgallanes
inferred← citeshttps://doi.org/10.1002/ejic.202400129openalex-snapshot
Diborane, Diborene and M(I)‐η2‐Diborene Complexes Stabilized by Bicyclic (Alkyl)(Amino)Carbene (M=Cu and Ag)
inferred← citeshttps://doi.org/10.1002/ejoc.201800572openalex-snapshot
Elucidating the Trends in Reactivity of Aza‐1,3‐Dipolar Cycloadditions
inferred← citeshttps://doi.org/10.1002/ejoc.201801817openalex-snapshot
Enols, Diamino Enols, and Breslow Intermediates: A Comparative Quantum Chemical Analysis
inferred← citeshttps://doi.org/10.1002/ejoc.201900631openalex-snapshot
A Comparative Study of Confining Ligands Derived from Methylated Cyclodextrins in Gold‐Catalyzed Cycloisomerization of 1,6‐Enynes
inferred← citeshttps://doi.org/10.1002/ejoc.202101465openalex-snapshot
Accessing Medicinally Relevant O‐Benzofused Heterocycles through C−X Activation: Recent Trends
inferred← citeshttps://doi.org/10.1002/jcc.10351openalex-snapshot
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
inferred← citeshttps://doi.org/10.1002/jcc.1056openalex-snapshot
Chemistry with ADF
inferred← citeshttps://doi.org/10.1002/jcc.20023openalex-snapshot
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning
inferred← citeshttps://doi.org/10.1002/jcc.20531openalex-snapshot
Toward a physical understanding of electron‐sharing two‐center bonds. I. General aspects
inferred← citeshttps://doi.org/10.1002/jcc.20754openalex-snapshot
Model transition states for methane diazonium ion methylation of guanine runs in oligomeric DNA
inferred← citeshttps://doi.org/10.1002/jcc.20786openalex-snapshot
PyFrag—Streamlining your reaction path analysis
inferred← citeshttps://doi.org/10.1002/jcc.20980openalex-snapshot
The trans effect in square‐planar platinum(II) complexes—A density functional study
inferred← citeshttps://doi.org/10.1002/jcc.21034openalex-snapshot
Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective
inferred← citeshttps://doi.org/10.1002/jcc.21673openalex-snapshot
Steric effects on alkyl cation affinities of maingroup‐element hydrides
inferred← citeshttps://doi.org/10.1002/jcc.21685openalex-snapshot
Energy partitioning scheme based on self‐consistent method for subsystems: Populational space approach
inferred← citeshttps://doi.org/10.1002/jcc.23029openalex-snapshot
A quantum chemical calculation on Fe(CO)5 revealing the operation of the Dewar–Chatt–Duncanson model
inferred← citeshttps://doi.org/10.1002/jcc.23182openalex-snapshot
Complexes of 4‐substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding
inferred← citeshttps://doi.org/10.1002/jcc.23560openalex-snapshot
Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn2E152(ZnPh)]− (E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3−
inferred← citeshttps://doi.org/10.1002/jcc.23783openalex-snapshot
Nature of the water/aromatic parallel alignment interactions
inferred← citeshttps://doi.org/10.1002/jcc.23852openalex-snapshot
Estimating π binding energy of N‐Heterocyclic carbenes: The role of polarization
inferred← citeshttps://doi.org/10.1002/jcc.24444openalex-snapshot
Stability of functionalized corannulene cations [R‐C20H10]+: An influence of the nature of R‐Group
inferred← citeshttps://doi.org/10.1002/jcc.24856openalex-snapshot
ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water
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