Keywords: هیجان زدن; DFT; Graphene; Selicene; Germanene; Hyperconjugation; Electronic delocalization; Graphene counterparts; Sheet thickness;
مقالات ISI هیجان زدن (ترجمه نشده)
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Keywords: هیجان زدن; Diazo group; 1,3-Dipolar cycloaddition; (E)-Ethyl 4,4,4-trifluorobut-2-enoate; Hydrogen bond; Hyperconjugation;
Keywords: هیجان زدن; Diphenhydramine; Gauche effect; Hyperconjugation; Electrostatic effects; Hydrogen bonding
Keywords: هیجان زدن; Hydrogen bond; Gauche effect; Hyperconjugation; 2-Amino-2-methyl-propanol
Keywords: هیجان زدن; Tautomerism; Keto-enol equilibrium; Hyperconjugation; Through-bond interactions; Overlap repulsion;
Keywords: هیجان زدن; Phosphates; Esters; Photoelectron spectra; Hyperconjugation;
Keywords: هیجان زدن; Conformation analysis; Hyperconjugation; NMR spectroscopy; Physical organic chemistry; Sulfur–Fluorine Gauche Effect
Blue-Green-Black phosphorene allotropes conversion: Energetically easy and potentially promising
Keywords: هیجان زدن; Blue-Green-Black phosphorenes; Honeycomb lattice; NBO analysis; Hyperconjugation; Rippling phenomenon; Sizable and tunable band gap;
The role of hyperconjugation in the unusual conformation of thymine: A natural bond orbital analysis
Keywords: هیجان زدن; Conformational analysis; Hyperconjugation; Methyl rotation; Natural bond orbitals; Thymine;
Computational study of red- and blue-shifted CHâ¯Se hydrogen bond in Q3CHâ¯SeH2 (Qâ¯=â¯Cl, F, H) complexes
Keywords: هیجان زدن; Selenium; Hydrogen-bond; Blue-shift; Non-conventional; Electron density; Hyperconjugation; Rehybridization; Selenocysteine;
Electrophilicity of aliphatic nitrilium closo-decaborate clusters: Hyperconjugation provides an unexpected inverse reactivity order
Keywords: هیجان زدن; Amidoxime; Oxime; Hyperconjugation; Nucleophilic addition; Nitrilium salts;
Secondary kinetic deuterium isotope effects. The CC cleavage of labeled tetramethylethylenediamine radical cations-Who gets to keep the electron?
Keywords: هیجان زدن; Kinetic isotope effect; Deuterium labeling; Simple cleavage; Hyperconjugation;
Theoretical study on the anomeric effect in α-substituted tetrahydropyrans and piperidines
Keywords: هیجان زدن; Anomeric effect; Hyperconjugation; Steric effect; Coupling constant; Heterocycles;
Structure and conformational behavior of N-phenylpiperidine studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: هیجان زدن; Phenylpiperidine; Gas electron diffraction; Quantum chemical calculations; Hyperconjugation; Conformational analysis; Phenylheterocyclohexanes;
Optoelectronic properties of novel alkyl-substituted Triphenylamine derivatives
Keywords: هیجان زدن; Triphenylamine (TPA); Alkyl-substituted TPA; Hyperconjugation; Hopping transport; Carrier mobility; Impedance spectroscopy;
Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach
Keywords: هیجان زدن; DFT; NBO; NHO; NPA; Hyperconjugation; Molecular docking
DFT study of the 1JCF coupling constant in XCHFX fragments (XÂ =Â O and S)
Keywords: هیجان زدن; Perlin effect; One-bond CF coupling constant; Hyperconjugation; Dipolar interaction;
Rotation dependent Si hyperconjugation in self assembly material p-tolyltrichlorosilane (PTCS) and formation of SAM
Keywords: هیجان زدن; Self assembly; Monolayers; Hyperconjugation; Rotomers; Vibrational spectra; Atomic Force Microscopy;
Effect of potassium halide salts on mutual solubility of water + aromatic hydrocarbons liquid-liquid interface studied with surface and interfacial tensions
Keywords: هیجان زدن; Interfacial energy; Hyperconjugation; Inductive effect; Cohesive forces; LLI; Mutual mixing;
Generalized anomeric effect of α-chloro-O-oxime ethers; influence of various substitutions by DFT, NBO and AIM studies
Keywords: هیجان زدن; Anomeric effect; α-Halo-O-oxime ethers; Conformation analysis; Hyperconjugation; Substitution effect; Charge transfer;
Ab initio molecular orbitals studies and NBO analysis of conformational preference in 2-hydroxypiperidine
Keywords: هیجان زدن; 2-Hydroxypiperidine; MP2; NBO analysis; Conformational preference; Hyperconjugation; Anomeric effect;
Synthesis, spectroscopic and structural evaluation of ethyl 2-cyano-3-{5-[(4-nitro-benzoyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate using experimental and theoretical approaches
Keywords: هیجان زدن; TD-DFT; NBO analysis; Hyperconjugation; Hydrogen bonding; QTAIM analysis; First hyperpolarizability;
Density functional study of the one-bond CF coupling constant in α-fluorocarbonyl and α-fluorosulfonyl compounds
Keywords: هیجان زدن; 1JCF coupling constant; α-Fluorocarbonyl; α-Fluorosulfonyl; Dipolar interactions; Hyperconjugation
A natural bond orbital analysis of hydrocarbon radicals
Keywords: هیجان زدن; Radicals; Hyperconjugation; Natural bond orbital analysis;
Study of structures, energetics, IR spectra and 13C and 1H NMR chemical shifts of the conformations of isopropyl cation by ab initio calculations
Keywords: هیجان زدن; Isopropyl cation; Hyperconjugation; Conformation; GIAO-CCSD (T); Ab initio calculations;
Gas phase infrared spectra of small polyatomic ions as a benchmark for theory
Keywords: هیجان زدن; Hyperconjugation; Trimethylboron; Carbocation; Atoms in molecules; Atomic force constant; Anharmonicity;
Linear free energy relationship for the anomeric effect: MP2, DFT and ab initio study of 2-substituted-1,4-dioxanes
Keywords: هیجان زدن; Anomeric effect; Hyperconjugation; 1,4-Dioxanes; LFER; MP2; DFT
Hyperconjugation versus back bonding in AH3ânXn species (A = Si and Ge; X = F, Cl and Br; and n = 1, 2 and 3)
Keywords: هیجان زدن; Back bonding; Hyperconjugation; NBO; AIM; Orbital;
Molecular first order hyperpolarizability and vibrational spectral investigation of Warfarin sodium
Keywords: هیجان زدن; Hyperpolarizbility; DFT; NBO; Hyperconjugation; Mulliken charge;
STM images of a large organic molecule adsorbed on a bare metal substrate or on a thin insulating layer: Visualization of HOMO and LUMO
Keywords: هیجان زدن; Molecular orbitals; Hyperconjugation; Insulating thin layer; LT STM;
New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene
Keywords: هیجان زدن; 2-Fluorostyrene; Ab initio; DFT calculations; Internal rotation barrier; Hyperconjugation; NBO; AIM; Infrared; Raman; Inelastic neutron scattering (INS);
On the stereoelectronic effects governing the rotational isomerism of 1,2-di-haloethanes
Keywords: هیجان زدن; Conformational analysis; Hyperconjugation; Classical effects; 1,2-Di-haloethanes;
Polar substituent effect of the ester group on conformational equilibria of O-mono-substituted cyclohexanes-the para-substituent effect in cyclohexyl benzoates
Keywords: هیجان زدن; 1H and 13C NMR spectroscopy; DFT theoretical calculations; Hyperconjugation; Conformational equilibrium; Cyclohexyl benzoates; HRMS;
Quantum calculations on the acid catalyzed rearrangements of norborn-5-en-2-one, 7-oxanorborn-5-en-2-one and 7-azanorborn-5-en-2-one
Keywords: هیجان زدن; Carbocations; Frangomeric effect; Hyperconjugation; Wagner-Meerwein rearrangement norbornylcation; Ï-complexes;
Molecular and electronic structures, infrared spectra, and vibrational assignment for ap and sc conformers of hexafluoro-iso-propanol
Keywords: هیجان زدن; Hexafluoroisopropanol; Hyperconjugation; Infrared spectra; Vibrational assignment; DFT calculations
The case of intramolecular hydrogen bonding, hyperconjugation and classical effects on the conformational isomerism of substituted carbonyl and thiocarbonyl compounds
Keywords: هیجان زدن; Conformational analysis; Hyperconjugation; Hydrogen bonding; Classical effects; (Thio)carbonyl compounds;
NBO analysis of halogen bridging in 4-halo-1-buten-3-yl cations
Keywords: هیجان زدن; Allyl cations; Halogen bridging; NBO analysis; Hyperconjugation;
Theoretical study of N-Hâ¯H-B blue-shifted dihydrogen bond
Keywords: هیجان زدن; Blue-shifted hydrogen bond; Dihydrogen bond; Hyperconjugation; Rehybridization; Electron density redistribution; Structural reorganization;
Conformational studies of (â)-epicatechin-Mosher ester
Keywords: هیجان زدن; Mosher ester; Flavonoid; Epicatechin; Flavonol; Hyperconjugation; MTPA; CFTA;
Ab initio investigation of hydrogen bonds between pyridine and HCl, CHCl3
Keywords: هیجان زدن; Pyridine; Hydrogen bond; Dipole moment derivative; Hyperconjugation; Rehybridization; Electrostatic potential map;
Electronic interactions in 1-ethynyl-2-phenyltetramethyldisilanes HCCSiMe2SiMe2C6H4X
Keywords: هیجان زدن; UV absorption spectra; Disilanes; Hyperconjugation; DFT calculations
Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride
Keywords: هیجان زدن; Density functional theory (DFT); Hyperconjugation; Rehybridization; Electron density redistribution;
Conformational and stereoelectronic investigation of chloromethyl methyl sulfide and its sulfinyl and sulfonyl analogs
Keywords: هیجان زدن; Sulfur compounds; Hyperconjugation; NBO; NMR; Infrared
Extraordinary β-silyl effects on C-H, N-H, and O-H bond dissociation energies
Keywords: هیجان زدن; Bond dissociation energy; β-Silyl effect; Composite ab initio methods; Hyperconjugation;
An ab initio study of the structure and methyl rotational barriers of methylphosphonic dihalides
Keywords: هیجان زدن; Methylphosphonic dihalides; Structure; Methyl rotational barrier; Intrinsic reaction coordinate; Hyperconjugation;
Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations
Keywords: هیجان زدن; Methyl rotation; Methylanthracene; Electronic spectrum; Supersonic free jet; Density functional theory calculation; Fluorescence; Hyperconjugation;
Theoretical study of H3AXH3 and H3AYH2 (AÂ =Â B, Al, Ga; XÂ =Â N, P, As and YÂ =Â O, S, and Se), electrostatic and hyperconjugative interactions roles
Keywords: هیجان زدن; Donor-acceptor complex; Hyperconjugation; Electrostatic repulsion; Coordination mode; DFT; B3LYP; CCSD(T);
The anomeric effect in substituted cyclohexanes. II. The role of hyperconjugative interactions and steric effect in 1,4-disubstituted cyclohexanes
Keywords: هیجان زدن; Cyclohexanes; Conformers; Steric effect; Hyperconjugation; Substituent effect; Theoretical calculations;