|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM265488729 |
| 003 |
DE-627 |
| 005 |
20231224212405.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2017 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.24508
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0884.xml
|
| 035 |
|
|
|a (DE-627)NLM265488729
|
| 035 |
|
|
|a (NLM)27761924
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Wuttke, Axel
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Visualizing dispersion interactions through the use of local orbital spaces
|
| 264 |
|
1 |
|c 2017
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 02.05.2017
|
| 500 |
|
|
|a Date Revised 02.05.2017
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2016 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a The interpretation of chemical properties/phenomena can often be aided through the use of imagery. The mapping of molecular electrostatic potentials is a prime example, serving as a guideline in the design of novel compounds or understanding transition state stabilization effects. It is today a common tool for theoreticians and experimentalists alike. With the emergence of concepts such as dispersion energy donors, and the overall importance of dispersion in chemical systems, representations targeting such a class of interactions are warranted. In this work, we make use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion Interaction Density (DID). A particular advantage of the method is the possibility to represent at the same footing intermolecular and intramolecular interactions in a straightforward fashion from wave function calculations. We present examples for the benzene dimer, several substituted benzenes and a coupled diamondoid molecule. © 2016 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a MP2
|
| 650 |
|
4 |
|a dispersion
|
| 650 |
|
4 |
|a electronic correlation
|
| 650 |
|
4 |
|a molecular clusters
|
| 650 |
|
4 |
|a molecular interactions
|
| 700 |
1 |
|
|a Mata, Ricardo A
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 1 vom: 05. Jan., Seite 15-23
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:38
|g year:2017
|g number:1
|g day:05
|g month:01
|g pages:15-23
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.24508
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 38
|j 2017
|e 1
|b 05
|c 01
|h 15-23
|