|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM289198151 |
| 003 |
DE-627 |
| 005 |
20231225062024.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2019 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.25551
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0963.xml
|
| 035 |
|
|
|a (DE-627)NLM289198151
|
| 035 |
|
|
|a (NLM)30284300
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Hrovat, David A
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet
|
| 264 |
|
1 |
|c 2019
|
| 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 Revised 20.11.2019
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2018 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a (12/12)CASPT2, (16/14)CASPT2, B3LYP, and CCSD(T) calculations have been carried out on 1,8-Naphthoquinone (1,8-NQ), to predict the low-lying electronic states and their relative energies in this non-Kekulé quinone diradical. CASPT2 predicts a 1 A1 ground state, with three other electronic states-3 B2 , 3 B1 , and 1 B1 -within about 10 kcal/mol of the ground state in energy. On the basis of the results of these calculations, it is predicted that NIPES experiments on 1,8-NQ •- will find that 1,8-NQ is a diradical with a singlet ground state. © 2018 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a CASPT2 calculations
|
| 650 |
|
4 |
|a NIPES
|
| 650 |
|
4 |
|a non-Kekulé quinone
|
| 650 |
|
4 |
|a singlet
|
| 650 |
|
4 |
|a triplet
|
| 700 |
1 |
|
|a Wang, Xue-Bin
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Borden, Weston Thatcher
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 1 vom: 05. Jan., Seite 119-126
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:40
|g year:2019
|g number:1
|g day:05
|g month:01
|g pages:119-126
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.25551
|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 40
|j 2019
|e 1
|b 05
|c 01
|h 119-126
|