About: New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function

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About: New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function Goto Sponge NotDistinct Permalink

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scientific article published on 17 February 2015

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в лютому 2015 (uk) im Februar 2015 veröffentlichter wissenschaftlicher Artikel (de) scientific article published on 17 February 2015 (en) artículu científicu espublizáu en febreru de 2015 (ast)
publication date	wds:Q86749993-56C373F1-0AF4-48FF-B198-28FAC3A3E59F
publication date	2015-02-17 00:00:00Z (xsd:dateTime)
exact match	wds:Q86749993-F2438D51-7D6A-461C-885F-720FBE20B3E2
exact match	https://scigraph.springernature.com/pub.10.1007/s00894-015-2600-x
cites work	wds:Q86749993-10D54601-82E1-40BC-83A1-B49CF477F750 wds:Q86749993-1173F33A-CB52-4694-9926-99DF6B0B2A1B wds:Q86749993-18846558-9FF6-4A6F-9E8A-77025D8114D5 wds:Q86749993-2426CC52-D42F-4AEC-8BE7-8BB7A3F0D205 wds:Q86749993-2443995F-ABBC-413A-A63A-C938EAEAD7C4 wds:Q86749993-2482EF71-25B7-4C59-8723-C5450917E53A wds:Q86749993-32A4589A-665F-44CC-ACB5-8773DC528177 wds:Q86749993-32EC1998-32C0-45EE-A15E-11DEE36FFAB1 wds:Q86749993-34B2CA95-8382-44B6-ACE4-E0C2E279BF2C wds:Q86749993-45676865-94B8-4AD4-92DA-92DB1EB817C3 wds:Q86749993-456F94FD-3DE6-4D95-80D2-B83AAAA49CCE wds:Q86749993-696D8E1A-C32F-481A-9313-9EFFBCA2032E wds:Q86749993-6A9FDD31-BACA-47F9-B167-CA5096AE29B2 wds:Q86749993-7DF44B15-54A2-4F4A-9609-78E1F23A973B wds:Q86749993-940DB59E-1F40-464F-A38E-4F14863BD549 wds:Q86749993-A37E414D-84AC-4170-8EE4-719A6428A21B wds:Q86749993-A46E0C08-90B2-4384-B35B-7D961D098344 wds:Q86749993-ACD28C8D-FD61-4EC7-B286-B18CA47DEFD8 wds:Q86749993-B258DC83-5670-4D7E-AD1A-EA0A30346D8D wds:Q86749993-B4C1F67E-811C-4871-ABC0-B91A896652A1 wds:Q86749993-B4EA3F15-3A91-41AA-9716-53359A85AFC1 wds:Q86749993-BD7B6F6F-560F-43BD-9DFD-D042A06419A9 wds:Q86749993-BFD34C98-6373-4249-A6D9-DB1B0F7CB7A1 wds:Q86749993-C4DAD8BE-74CA-493A-BB71-5FCE50FE4734 wds:Q86749993-D40B02E9-4AFC-4CF3-B33C-CE702A763D3B wds:Q86749993-D5442F8B-C365-4775-A22D-A3D2FBFB0190 wds:Q86749993-DDCD69F4-FF3B-42E1-BE11-550B1D162B58
cites work	Conceptual Density Functional Theory Electrostatic potential minimum of the aromatic ring as a measure of substituent constant Critical analysis and extension of the Hirshfeld atoms in molecules. The physical basis of the hard/soft acid/base principle The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines P-Hydrogen-Substituted 1,3,2-Diazaphospholenes: Molecular Hydrides Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes. The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation Hirshfeld density partitioning technique: a first application to the transition metal compounds, HScO, TiO, VO. A bowl-shaped phosphine as a ligand in palladium-catalyzed Suzuki-Miyaura coupling of aryl chlorides: effect of the depth of the bowl. A bowl-shaped triarylphosphane with a large cone angle: synthesis and crystallographic analysis of a [(PdX2)3(PR3)2]-type complex A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions. Quantitative assessment of the stereoelectronic profile of phosphine ligands Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures. Application of promolecular ASA densities to graphical representation of density functions of macromolecular systems Commentaries on quantum similarity (1): Density gradient quantum similarity. Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithm. Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties Symmetry Conservation in Fukui Functions Topological Analysis of the Fukui Function Atoms-in-molecules in momentum space: a Hirshfeld partitioning of electron momentum densities Notes on quantitative structure-property relationships (QSPR), part 3: density functions origin shift as a source of quantum QSPR algorithms in molecular spaces.
author name string	wds:Q86749993-1A664B31-9D85-4A55-8CE0-75AFC36825E8
author name string	Alejandro Morales-Bayuelo
rdfs:label	New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (en) New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (nl)
skos:prefLabel	New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (en) New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (nl)
name	New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (en) New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (nl)
author	wds:Q86749993-5CE792B1-51A1-46EC-942A-3518CF3EF5CB
author	Julio Caballero
title	wds:Q86749993-04EB0A9E-40A1-4B32-BBD3-DEF4F888687A
title	New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function (en)
page(s)	wds:Q86749993-D9B8A60F-B867-4702-A970-869332E999C3
page(s)	45
instance of	wds:Q86749993-553329EA-7691-4DE5-9B91-BB32BC64F3BF
instance of	scholarly article
PubMed ID	wds:Q86749993-F653D105-5590-4B4F-9E3B-C4B63FBBF0C5
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/25687904
PubMed ID	25687904
published in	wds:Q86749993-8C447E38-3E68-4AEA-B3C0-077949C9E826
published in	Journal of Molecular Modeling
issue	wds:Q86749993-25EDBA98-19C9-4365-920D-C995D0E4CE36
volume	wds:Q86749993-1C6BE50E-9749-4FD7-B92A-3B819F11187B
issue	3
volume	21
DOI	wds:Q86749993-2FCA3A2A-EF52-433F-89EE-313C535818AF
DOI	http://dx.doi.org/10.1007/S00894-015-2600-X
DOI	10.1007/S00894-015-2600-X
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q86749993
is cites work of	Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors. Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).
is cites work of	wds:Q53036018-EA9F9426-DF72-4C1D-ADF8-3ED530E571BF wds:Q50907927-3A08CA4C-95F2-483E-814C-6280FFE56B5D

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