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Chemical Society Reviews, ISSN 0306-0012, 05/2012, Volume 41, Issue 9, pp. 3445 - 3463
This tutorial review will deal with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. This... 
MEDICINAL CHEMISTRY | TRANSITION | DOT-H-B | MOLECULAR-DYNAMICS | SANDWICH COMPLEXES | NONLINEAR-OPTICAL PROPERTIES | NMR CHEMICAL-SHIFTS | DICARBOLLIDE ANIONS | DENSITY-FUNCTIONAL THEORY | DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Organometallic Chemistry, ISSN 0022-328X, 12/2015, Volume 798, pp. 218 - 228
Carborane clusters play a variety of roles in the assembly of 1D-coordination polymers and 2D- and 3D-networks. In this review, comments on coordination... 
Carbaborane | Carborane | Coordination polymer | MOF | Network | CAMBRIDGE STRUCTURAL DATABASE | CARBABORANE ANIONS | COMPLEXES | CO2 | CHEMISTRY, ORGANIC | TERMINOLOGY | CHEMISTRY, INORGANIC & NUCLEAR | DOT-H-B | METAL-ORGANIC FRAMEWORKS | CYCLOTRIVERATRYLENE | SILVER SALT | Surface active agents | Polymers | Polymer industry
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 11/2014, Volume 14, Issue 11, pp. 5361 - 5365
The simple linear linking ligand diazabicyclo­[2.2.2]octane (dabco) combines with silver(I) to form three-dimensional (3D) coordination polymers which have... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CARBABORANE ANIONS | GAS SORPTION | IODINE | COPPER | NETWORKS | CRYSTALLOGRAPHY | CHEMISTRY, MULTIDISCIPLINARY | DOT-H-B | METAL-ORGANIC FRAMEWORKS | CHEMISTRY | LIGAND | CAPTURE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2013, Volume 117, Issue 49, pp. 13138 - 13150
Interaction of [Cu2B10H10] with 2,2′-bipyridine (bipy) afforded a novel binuclear discrete complex of the [Cu2(bipy)2B10H10] composition. Two copper(I) atoms... 
CLUSTER ANIONS | DOT-H-B | METALS | DENSITY DISTRIBUTION | CRYSTAL-STRUCTURE | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ELECTRON LOCALIZATION FUNCTION | SPACE BONDING INDICATORS | B10H11 | Boron | Graphs | Mathematical models | Graph theory | Topology | Copper | Density | Bonding
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2001, Volume 105, Issue 47, pp. 10739 - 10746
Different measures of H-bond strength based on X−H proton donating bond properties and on parameters of H···Y distance (Y−proton acceptor within X−H···Y H... 
DOT-H-B | SHIFT INTERACTION TENSORS | CRYSTAL-STRUCTURE | STATE NMR-SPECTROSCOPY | GAS-PHASE | DIHYDROGEN BONDS | CHEMISTRY, PHYSICAL | O-H | PROTON-TRANSFER | SOLID-STATE | ANION MODEL SYSTEM | Protons | Physiological aspects | Research | Chemistry, Physical and theoretical | Hydrogen bonding
Journal Article
Molecular Physics, ISSN 0026-8976, 08/2014, Volume 112, Issue 15, pp. 2017 - 2022
Ternary complexes of NaC3N with HMgH and HCN (HNC) are connected by sodium, hydrogen and dihydrogen bonds. Molecular geometries and interaction energies of... 
hydrogen bonding | dihydrogen bonding | cooperativity | sodium bonding | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOT-H-B | LINEAR CLUSTERS | SYSTEMS | TRIADS | BONDED COMPLEXES | LITHIUM
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2006, Volume 110, Issue 34, pp. 10279 - 10286
The dihydrogen-bonded (DHB) complexes formed by (XH)(2), with X = Li, Na, BeH, and MgH, with one, two, and four protonic molecules (HCN, HNC, and HCCH) have... 
DOT-H-B | ELECTRON-DENSITY DISTRIBUTION | KINETIC-ENERGY DENSITY | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | SYSTEMS | DIMERS | MOLECULES | Protons | Hydrogen | Analysis | Lithium compounds | Sodium compounds | Electric properties
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2010, Volume 114, Issue 32, pp. 8457 - 8462
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2000, Volume 104, Issue 23, pp. 5551 - 5557
High-level ab initio calculations have been performed on dihydrogen-bonded complexes with hydrogen fluoride (HF) as a proton-donating molecule and simple... 
DENSITY | ALCOHOLS | CRYSTAL-STRUCTURE DATA | DOT-H-B | ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | CHEMISTRY, PHYSICAL | NUMERICAL-INTEGRATION | ATOMIC PROPERTIES | PROTON-TRANSFER | UNCONVENTIONAL HYDROGEN-BONDS | Hydrogen bonding | Research
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 08/2008, Volume 129, Issue 6
A theoretical study has been carried out on the clusters formed by the association of ethynylhydroberyllium (HC equivalent to CBeH) monomers. The monomer... 
DOT-H-B | HYDROGEN-BOND | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RADICAL CATIONS | ATOMS | ENERGIES | HNC | GAUSSIAN-BASIS SETS | ELECTRON-DENSITY | MOLECULES
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 1999, Volume 312, Issue 5, pp. 542 - 547
An analysis of dihydrogen-bonding systems optimized in calculations employing B3LYP and MP2 methods shows the existence of correlations between geometrical... 
CHEMISTRY, PHYSICAL | DOT-H-B | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | UNCONVENTIONAL HYDROGEN-BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Organometallics, ISSN 0276-7333, 11/2006, Volume 25, Issue 24, pp. 5709 - 5723
Complexes of the neutral ligands methane, propane, and dimethyl ether (DME) with a dimethylcuprate(I) anion (DMCA) were studied using B3LYP and MP2 methods.... 
DOT-H-B | LITHIUM ORGANOCUPRATE CLUSTERS | BOUND HOMOMOLECULAR DIMERS | EXPERIMENTAL ELECTRON-DENSITY | AB-INITIO | CHEMISTRY, ORGANIC | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | TRANSITION-METAL CENTERS | VAN-DER-WAALS | C-H | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2008, Volume 10, Issue 33, pp. 5105 - 5113
Theoretical calculations at the MP2/6-311++G(2d,2p) level are used to analyze the interaction between HNZ (Z = O, S) and H2XNH2 (X = B, Al). In the most stable... 
CHARGE-DENSITY | SHIFTING HYDROGEN-BONDS | DOT-H-B | MOLECULAR-STRUCTURE | STRETCHING MODES | BLUE-SHIFTS | CRYSTAL-STRUCTURE | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MAIN-GROUP ELEMENTS
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 10/2008, Volume 121, Issue 3, pp. 181 - 186
A theoretical study of the inverse hydrogen bonds complexes formed by the XeH2 molecule and hydride and fluoride derivatives of Li, Be, Na and Mg has been... 
Theoretical and Computational Chemistry | Chemistry | Metal hydride | Physical Chemistry | Inverse hydrogen bonds | XeH 2 | Inorganic Chemistry | Organic Chemistry | XeH | inverse hydrogen bonds | metal hydride | AB-INITIO | COMPLEXES | CHEMISTRY, PHYSICAL | XENON DIHYDRIDE | DOT-H-B | DIHYDROGEN BONDS | ATOMS | SYSTEMS | BASIS-SETS | CHARGE-TRANSFER | XeH2 | ELECTRON-DENSITY
Journal Article
Journal of the Brazilian Chemical Society, ISSN 0103-5053, 2008, Volume 19, Issue 2, pp. 263 - 267
Three-center bond indices lead to a new description for dihydrogen bonds XH center dot center dot center dot H'M: it may be mainly described as a superposition... 
Multicenter bond index | Dihydrogen bonds | GENERALIZED POPULATION ANALYSIS | dihydrogen bonds | multicenter bond index | AB-INITIO | COMPLEXES | MAIN-GROUP ELEMENTS | CHEMISTRY, MULTIDISCIPLINARY | UNCONVENTIONAL HYDROGEN-BONDS | MOLECULES | DOT-H-B | CHEMICAL-BOND | 3-CENTER | ELECTRON DELOCALIZATION
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/1999, Volume 1, Issue 7, pp. 1691 - 1692
The monohydrate of xenon dihydride (XeH2) has been studied using ab initio molecular orbital theory. The XeH2-H2O complex was found to involve an... 
HYDROGEN | DOT-H-B | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRAL RARE-GAS | SOLID MATRICES | XENON | CHEMISTRY, PHYSICAL | CHARGE-TRANSFER MOLECULES
Journal Article
by Kun, Y and Liu, YZ and Lu, LL
CHINESE SCIENCE BULLETIN, ISSN 1001-6538, 04/2009, Volume 54, Issue 7, pp. 1182 - 1189
The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes... 
DISTANCE | HYDRIDES | MULTIDISCIPLINARY SCIENCES | multi-dihydrogen bond | COMPLEXES | AB-INITIO CALCULATIONS | ENERGETICS | solvent effect | red shift | HYDROGEN-BONDS | DOT-H-B | SPECTROSCOPY | DYNAMICS | NBO analysis | ACCEPTOR | Bonds | Analysis
Journal Article
MOLECULES, 09/2019, Volume 24, Issue 17
Materials that combine flexibility and open metal sites are crucial for myriad applications. In this article, we report a 2D coordination polymer (CP)... 
ACTIVATION | boron hydrides | BIOCHEMISTRY & MOLECULAR BIOLOGY | COMPLEXES | CRYSTAL-STRUCTURES | COPPER | CHEMISTRY, MULTIDISCIPLINARY | metal-organic frameworks | open metal sites | DOT-H-B | CLUSTERS | BONDS | METALLACARBORANES | reversible phase transition | carborane
Journal Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, ISSN 0166-1280, 04/2003, Volume 624, pp. 109 - 114
An ab initio study of the linear dihydrogen-bonded complex BeH2...HCN (with BeH2 acting as a proton acceptor) was undertaken. Equilibrium geometries,... 
ab initio | MOLECULE | AB-INITIO | COMPLEXES | CHEMISTRY, PHYSICAL | ROTATIONAL SPECTRUM | harmonic vibrational frequencies | isotope | MAIN-GROUP ELEMENTS | HYDROGEN-BONDS | relative stability | DOT-H-B | dihydrogen bond | DIHYDROGEN BONDS
Journal Article
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