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Journal of Chemical Physics, ISSN 0021-9606, 04/2010, Volume 132, Issue 16, pp. 164104 - 164104-5
Structure and properties (energies, electronic, and thermodynamic properties) of complexes pyridine-XY (X, Y = F , Cl, Br) have been investigated at the... 
DONOR-ACCEPTOR COMPLEX | SPECTROSCOPY | INTRAMOLECULAR ELECTRON-TRANSFER | HYDROGEN-BONDED DIMERS | CHLORINE MONOFLUORIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | ANGULAR GEOMETRIES | ROTATIONAL SPECTRUM | CENTER-DOT-CLF | INTERMOLECULAR INTERACTIONS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 18, pp. 1349 - 1358
The positive electrostatic potentials (ESP) outside the σ‐hole along the extension of OP bond in OPH3 and the negative ESP outside the nitrogen atom along... 
halogen bond | molecular electrostatic potentials | density difference | polarizable interaction | σ‐hole interaction | Quantum Theory | Phosphines - chemistry | Nitrogen - chemistry | Oxygen - chemistry | Halogens - chemistry | Static Electricity | Carbon - chemistry
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2013, Volume 117, Issue 48, pp. 12959 - 12968
Halogen-bonding interactions are highly directional intermolecular interactions that are often important in crystal engineering. In this work, the second-order... 
Ions - chemistry | Quantum Theory | Lithium - chemistry | Sodium - chemistry | Cyanides - chemistry | Nitrogen Dioxide - chemistry | Halogens - chemistry | Electrons
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 19, p. 194106
Intermolecular interaction of XH2P···MY (X = H, CH3, F, CN, NO2; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes was investigated by means of an ab initio method.... 
Gold | Silver | Hydrogen bonds | Molecular interactions | Bonding strength | Copper | Nitrogen dioxide | Orbital resonances (celestial mechanics) | Hydrogen bonding | Electrons
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2007, Volume 111, Issue 37, pp. 9093 - 9101
The reactions of SSXY to XSSY (X or Y = F, Cl, Br, I) have been studied at B3LYP/6-311++G(2df) and MP2/6-311++G(2df) levels based on B3LYP/6-311++G(2df)... 
IONIZATION ENERGIES | DIMETHYL DISULFIDE | CHEMICAL-BOND | MOLECULAR-STRUCTURE | STABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERS | CHEMISTRY, PHYSICAL | ATOMS | MICROWAVE-SPECTRUM | SULFUR MONOFLUORIDE | QUANTUM TOPOLOGY | Critical point | Research | Electron transport | Atomic size | Analysis
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 3/2013, Volume 19, Issue 3, pp. 1069 - 1077
The character of the cooperativity between the HOX···OH/SH halogen bond (XB) and the Y―H···(H)OX hydrogen bond (HB) in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl,... 
Theoretical and Computational Chemistry | Chemistry | Molecular electrostatic potentials | Halogen bond | Characterization and Evaluation of Materials | Molecular Medicine | Cooperativity | QTAIM | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Hydrogen bond
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 4/2011, Volume 17, Issue 4, pp. 757 - 767
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2016, Volume 1076, pp. 32 - 41
[Display omitted] •Dihalogen molecule XY can interact with two CO2 as ring-shaped CO2·X(Y)·CO2 trimers.•The halogen X atom interacts with C atom of one CO2 and... 
Cooperativity | Halogen bond | Ring-shaped | Dihalogen molecule | CO2
Journal Article
The Journal of chemical physics, 05/2018, Volume 148, Issue 19, p. 194106
Intermolecular interaction of XH P···MY (X = H, CH , F, CN, NO ; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes was investigated by means of an method. The... 
Journal Article
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, ISSN 1089-5639, 02/2013, Volume 117, Issue 48, pp. 12959 - 12968-12959-12968
Halogen-bonding interactions are highly directional intermolecular interactions that are often important in crystal engineering. In this work, the second-order... 
Correlation | Halogens | Chemical bonds | Electronics | Nitrogen dioxide | Charge transfer | Electrostatics | Bonding
Journal Article
Science China Chemistry, ISSN 1674-7291, 7/2012, Volume 55, Issue 7, pp. 1395 - 1404
The triatomic radicals NCO and NCS are of interest in atmospheric chemistry, and both the ends of these radicals can potentially serve as electron donors... 
halogen bond | Chemistry | spin electron density | Chemistry/Food Science, general | NCO/NCS radical | hydrogen bond | Spin electron density | Halogen bond | Hydrogen bond
Journal Article
by Wang, ZX and Liu, Y and Zheng, BS and Zhou, FX and Jiao, YC and Ding, XL and Lu, T
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 05/2018, Volume 148, Issue 19
Intermolecular interaction of XH2P center dot center dot center dot MY (X = H, CH3, F, CN, NO2; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes was investigated by... 
HYDROGEN | ORBITAL ANALYSIS | PERSPECTIVE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PNICOGEN-HYDRIDE INTERACTION | NATURAL RESONANCE THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | ROTATIONAL SPECTROSCOPY | HALOGEN | INTERMOLECULAR INTERACTIONS | ELECTRON-DENSITY
Journal Article
SCIENCE CHINA Chemistry, ISSN 1674-7291, 07/2012, Volume 55, Issue 7, p. 1395
The triatomic radicals NCO and NCS are of interest in atmospheric chemistry, and both the ends of these radicals can potentially serve as electron donors... 
Hydrogen
Journal Article
中国科学:化学英文版, ISSN 1674-7291, 2012, Volume 55, Issue 7, pp. 1395 - 1404
The triatomic radicals NCO and NCS are of interest in atmospheric chemistry, and both the ends of these radicals can potentially serve as electron donors... 
Br | 传播 | 自由基 | 士官 | 弱相互作用 | 计算 | NCS |
Journal Article
Applied Physics Letters, ISSN 0003-6951, 12/2007, Volume 91, Issue 25, pp. 251903 - 251903-3
Intense red ( Er 3 + : F 9 ∕ 2 4 → I 15 ∕ 2 4 , Tm 3 + : G 4 1 → F 4 3 ), green ( Er 3 + : H 11 ∕ 2 2 , S 3 ∕ 2 4 → I 15 ∕ 2 4 ), and blue ( Tm 3 + : D 2 1 → F... 
Journal Article
by Han, N and Zeng, YL and Li, XY and Zheng, SJ and Meng, LP
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2013, Volume 117, Issue 48, pp. 12959 - 12968
Halogen-bonding interactions are highly directional intermolecular interactions that are often important in crystal engineering. In this work, the second-order... 
DENSITY | LAPLACIAN | TOPOLOGY | HYDROGEN | PERSPECTIVE | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | RECEPTOR | ENERGIES | GAUSSIAN-BASIS SETS
Journal Article
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