X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, inorganic & nuclear (18) 18
chemistry, multidisciplinary (14) 14
chemistry (13) 13
ligands (13) 13
phosphorus (12) 12
zeta valence quality (11) 11
density functional calculations (8) 8
analysis (7) 7
basis-sets (7) 7
bonding (6) 6
chemistry, organic (6) 6
coordination compounds (6) 6
derivatives (6) 6
tungsten (6) 6
valence (6) 6
behavior (5) 5
chemical properties (5) 5
cycloaddition (5) 5
mathematical analysis (5) 5
reactivity (5) 5
route (5) 5
stabilization (5) 5
atoms li (4) 4
bond order (4) 4
complexes (4) 4
crystallography (4) 4
gaussian-basis sets (4) 4
hartree-fock (4) 4
insertion (4) 4
spin (4) 4
synthesis (4) 4
terminals (4) 4
1st (3) 3
adducts (3) 3
bonding strength (3) 3
chemical bonds (3) 3
chemical reactions (3) 3
coordination (3) 3
crystal-structure (3) 3
density (3) 3
energy (3) 3
exocyclic bond-cleavage (3) 3
ferrocene (3) 3
fragmentation (3) 3
index medicus (3) 3
isomers (3) 3
ligand (3) 3
order (3) 3
organic chemistry (3) 3
phosphinidenes (3) 3
pseudopotentials (3) 3
rearrangement (3) 3
research (3) 3
solvents (3) 3
usage (3) 3
access (2) 2
activation (2) 2
activation analysis (2) 2
atoms (2) 2
binuclear complexes (2) 2
bond (2) 2
bond dissociation energy (2) 2
bonds (2) 2
bridging (2) 2
carbenes (2) 2
carbodiimides (2) 2
carbon monoxide (2) 2
catechol oxidase (2) 2
chemical synthesis (2) 2
cleavage (2) 2
compliance constants (2) 2
conformational analysis (2) 2
constants (2) 2
conversion (2) 2
coordination chemistry (2) 2
copper (2) 2
copper complexes (2) 2
covalence (2) 2
crystals (2) 2
cytokinins (2) 2
dative bonding (2) 2
dichtefunktionstheorie (2) 2
dinitrogen activation (2) 2
exchange (2) 2
exchange coupling-constants (2) 2
fluorescence (2) 2
fragments (2) 2
h bonds (2) 2
homodesmotic reactions (2) 2
hydrogen bonds (2) 2
ionization (2) 2
iron (2) 2
lithium (2) 2
mathematical models (2) 2
mimicking activity (2) 2
model (2) 2
monovalent phosphorus (2) 2
multidentate ligands (2) 2
mutual fund industry (2) 2
nmr spectroscopy (2) 2
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2017, Volume 121, Issue 34, pp. 6517 - 6522
Two competitive mechanistic pathways for the reaction between trimethyl phosphite and chloroacetone are analyzed by high-level calculations. FMO analysis and... 
CYCLOADDITION | SILYL PHOSPHITES | SPATIAL STRUCTURE | MECHANISM | ZETA VALENCE QUALITY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | BASIS-SETS | INTERMOLECULAR REACTIVITY | HARDNESS | Chemical bonds | Chemical reactions | Research | Electrophiles | Analysis
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 12/2016, Volume 57, Issue 50, pp. 5616 - 5619
[Display omitted] •A set of ring strain energies for three- and four-membered rings is collected.•The kinetic energy density per electron at RCP correlates... 
Three-membered heterocycles | Cyclopropanes | Atoms in molecules | Ring strain | Kinetic energy density | Cyclobutanes | HOMODESMOTIC REACTIONS | STABILIZATION ENERGIES | COMPLEXES | CHEMISTRY, ORGANIC | ALTERNATIVE APPROACH | RESONANCE ENERGIES | ZETA VALENCE QUALITY | ORGANIC-COMPOUNDS | ATOMS | BASIS-SETS | MOLECULAR-ORBITAL THEORY | Force and energy
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 07/2018, Volume 57, Issue 14, pp. 8058 - 8064
High-level single-reference calculations reveal that trimethylphosphine-mediated reductive dimerization of properly substituted (e.g., CF3) ketones proceeds... 
PHOSPHORUS | ATOMS LI | ORGANIC METALS | SMALL MOLECULES | ZETA VALENCE QUALITY | COMPLEXES | CHEMISTRY | PHOSPHITE | NUCLEOPHILIC-ADDITION | GAUSSIAN-BASIS SETS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 10/2016, Volume 55, Issue 19, pp. 9611 - 9619
A computational study on energies and geometries of a representative set of thiaphosphirane derivatives 1a–e and their W­(CO)5 (W) and BH3 (B) complexes is... 
HOMODESMOTIC REACTIONS | PHOSPHORUS | TERMINAL PHOSPHINIDENE COMPLEXES | COMPLIANCE CONSTANTS | ZETA VALENCE QUALITY | CHEMISTRY | BASIS-SETS | EXOCYCLIC BOND-CLEAVAGE | OPENING POLYMERIZATION | HARTREE-FOCK | CHEMISTRY, INORGANIC & NUCLEAR | Computational chemistry | Chemical reactions | Usage | Research | Chemical properties | Chemical compounds
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 05/2017, Volume 2017, Issue 20, pp. 2707 - 2712
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 02/2015, Volume 21, Issue 9, pp. 3727 - 3735
Journal Article
Tetrahedron, ISSN 0040-4020, 02/2017, Volume 73, Issue 7, pp. 952 - 956
The diagnostic relevance of the iron-Cp distance in ferrocenes, d, is studied and the Harmonic Oscillator Model of Fulvenoid character, HOMFc, is proposed as... 
Geometric distortion | Ferrocenium | DFT calculations | Fulvenization | Ferrocene | AUXILIARY BASIS-SETS | FULVENE COMPLEXES | APPROXIMATION | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | CHEMISTRY, ORGANIC | ALPHA | HARTREE-FOCK | TRANSITION | ZETA VALENCE QUALITY | CARBONIUM-ION STABILIZATION | Analysis | Metallocenes
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 36, p. 8632
Bonding of neutral terminal phosphinidene tungsten(0) complexes stabilized by ligands bound to phosphorus (ligand-to-P) have been studied using a large testbed... 
Cytokinins | Transition metal compounds | Ionization | Bonds | Mutual fund industry | Chemical properties | Nitrogen
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 36, p. n/a
The Janus facets of stabilization (of the P1 unit) and activation (of the ligand) in ligand‐stabilized electrophilic terminal phosphinidene tungsten(0)... 
bond dissociation energy | density functional calculations | phosphinidenes | dative bonding | dinitrogen activation | Stabilization | Fragments | Phosphorus | Displays | Activation | Fragmentation | Bridging | Tungsten | Bonding strength | Chemical bonds | Ligands | Coordination compounds | Activation analysis
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 36, pp. 8632 - 8643
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2016, Volume 55, Issue 41, pp. 12693 - 12697
While phosphaalkenes and phosphanes are known to participate in [4+n] cycloaddition reactions, P−C single bonds are inert in this respect. Herein, reactions of... 
cycloaddition | oxaphosphirane complexes | trioxaphosphepine complexes | phosphanes | ring expansion | CARBON BONDS | BUILDING-BLOCKS | TRANSITION-STATE | CHEMISTRY, MULTIDISCIPLINARY | INVERSE ELECTRON-DENSITY | MOLECULAR-STRUCTURES | PHOSPHINE POLYMERS | CHEMISTRY | COORDINATED PHOSPHORUS-COMPOUNDS | Quinone | Quinones | Cycloaddition | Benzoquinone | Mathematical analysis | Bonding
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 08/2015, Volume 54, Issue 15, pp. 7461 - 7473
In the tricyclic bis(heteroaryl)substituted ferrocenyl-imidazo-quinoxalines 7 and 8, the presence of redox and fluorescent units at the heteroaromatic core,... 
Usage | Spectrum analysis | Research | Chemical properties | Chemical synthesis | Ferrocene | Electric properties | Binding | Anions | Receptors | Cationic | Fluorescence | Emission | Affinity | Cations
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2015, Volume 21, Issue 27, pp. 9650 - 9655
Reactions of 3‐imino‐azaphosphiridine complexes 1 a,b with carbodiimides 2 a,b, isocyanates 3 a,b, and carbon dioxide are described. Whereas exchange of the... 
carbon dioxide | azaphosphiridines | carbodiimides | frustrated Lewis pairs | phosphorus | Phosphorus | Azaphosphiridines | Carbodiimides | Carbon dioxide | Frustrated Lewis pairs | PHOSPHINIDENE | ROUTE | SPIN | BEHAVIOR | CHEMISTRY, MULTIDISCIPLINARY | PSEUDOPOTENTIALS | CHEMISTRY | ATOMS | ENERGIES | PROGRAM | EQUIVALENT | Isocyanates | Analysis | Exchange | Phenyls | Mathematical models | Derivatives | Bonding
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 03/2019, Volume 2019, Issue 11-12, pp. 1604 - 1611
Reaction of Li/Cl phosphinidenoid Fe(CO)4 complex 2 with ammonia and different amines R1,R2NH yielded complexes 3–5 (3: R1 = R2 = H; 4a: R1 = H, R2 = Me; 4b:... 
Phosphinidenoid | Ammonia | Iron complex | Aminophosphane | N‐H insertion | N-H insertion | PHOSPHORUS | STABILIZATION | COORDINATION | CHEMISTRY, INORGANIC & NUCLEAR | ORDER | 1ST | SOLVENTS | LIGANDS | PHOSPHINIDENOID COMPLEXES | VALENCE | Amines | Hydrogen bonds | Phosgene | Insertion | Phosphorus | Iron | Coordination compounds
Journal Article