2020
DOI: 10.1063/1.5142268
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The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

Abstract: data (left) with spectra simulated using the values in Table II (right) SM4: 60 Mz simulation of H2-H5 signals using values in Table II (left) compared with experimental spectrum reproduced from Ref. 19 (right) SM5. The singly occupied molecular orbital of the 1 2 A / state, which is much more compact than the ground state, with higher bow and stern angles. SM6. The transition state for thermal interconversion of CHT to NCD. SM7. The HOMO for the transition state for thermal interconversion of CHT to NCD. SM8.… Show more

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Cited by 17 publications
(11 citation statements)
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“…One of these broad peaks is best seen by the logarithmic plot in SM1 as Figure SM1a. As in our recent studies of NBD, 1 cycloheptatriene (CHT) 2,3 and cyclooctatetraene (COT), 18,19 we use several computational chemistry suites since no single suite can offer us a complete analysis. These include two Gaussian versions (G-09 and G-16), 34 as discussed further in the supplementary material under SM2.…”
Section: Methodsmentioning
confidence: 99%
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“…One of these broad peaks is best seen by the logarithmic plot in SM1 as Figure SM1a. As in our recent studies of NBD, 1 cycloheptatriene (CHT) 2,3 and cyclooctatetraene (COT), 18,19 we use several computational chemistry suites since no single suite can offer us a complete analysis. These include two Gaussian versions (G-09 and G-16), 34 as discussed further in the supplementary material under SM2.…”
Section: Methodsmentioning
confidence: 99%
“…This corresponding triple combination series has maximum intensity for 5 1 12 19 39 1 . In addition to modes 12, 39 and 5, shown in Table III, other binary modes participating in the HT calculations for the 1 A2 state, in conjunction with 12 n , are: 10 1 , 10 3 , 10 5 , 10 7 (all b2), 19 1 , 18 1 ,17 1 (all a2), 38 1 , 38 3 , 37 1 , 34 1 , 33 1 (all b2), 28 1 , 26 1 , 25 1 , 24 1 , 23 1 (all b1), where the quanta are given in superscripts.…”
Section: The Herzberg-teller (Ht) Profile Of the 1 1 A 2 Statementioning
confidence: 99%
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