Excited states of phenyl carbonyl compounds

Langlet, J.; Gacoin, P.

doi:10.1007/bf00548471

Cited by 6 publications

(4 citation statements)

References 17 publications

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“…In addition, the allylic coupling involving the more axial proton at C-4 (i.e., J2,4' in 2a, 5, and 7; J2,4 in 6) changes very little, which is quite consistent with theoretical predictions from INDO calculations. 18 The allylic coupling involving the more equatorial proton (J 1,3 and J2,4 in 2a, 4, and 5; J2,4-in 6, and 72-4 in 7) is predicted18 to be more sensitive to conformational charges, but, unfortunately, is too small to be useful (or, in several cases, to be measured).…”

Section: Resultsmentioning

confidence: 99%

“…The m-methyl-2a,5-dihydroacenaphthoic acid precursor was prepared by L1/NH3 reduction, and during the course of our studies a similar report of its preparation has appeared. 18 The ester was prepared from boron trifluoride etherate/methanol2 by overnight reflux to afford a nearly quantitative yield of white crystals. An analytical sample was obtained by recrystallization from petroleum ether: mp 70 °C; NMR (CDCh) 67.1 (m, 3) 6.19 (m, l),5.97(m, 1), 4.29 (br d, 1), 3.78 (s, 3), 3.4 (m, 1), 2.9 (m, 2), 2.45 (m, 1), 1.72 (m, 1).…”

Section: Methodsmentioning

confidence: 99%

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Nuclear magnetic resonance conformational analysis of 1,4-dihydronaphthalenes

Rabideau¹,

Burkholder²,

Yates³

et al. 1977

J. Am. Chem. Soc.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Nuclear magnetic resonance conformational analysis of 1,4-dihydronaphthalenes

Rabideau¹,

Burkholder²,

Yates³

et al. 1977

J. Am. Chem. Soc.

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“…In the second step, the perturbative step of SCI+PT attempts to correct these energies and wave functions. The first such SCI+PT method was called Configuration Interaction by Perturbatively Selecting Iteratively (CIPSI), which established the basic steps of the SCI+PT algorithms. − Since then, many variations of CIPSI have been developed over the years, − all of which try to improve upon the CIPSI algorithm. However, a common drawback of all these variants is that, to construct the selected space iteratively, the algorithm has to loop over all the determinants connected to any determinant in the previous iteration of .…”

Section: Introductionmentioning

confidence: 99%

Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction

et al. 2018

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The electronically excited states of methylene (CH), ethylene (CH), butadiene (CH), hexatriene (CH), and ozone (O) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCI-level calculation to date on hexatriene, using a polarized double-ζ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 10 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 2A and 1B states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesized ring-minimum species of ozone that lies 1.3 eV higher than the open-ring-minimum energy structure and is separated from it by a barrier of 1.11 eV.

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“…Let us build for each bond and for the C3-C4 bond a fully localized bonding MO , from two directional hybrids h,, and h,2, 2) =0 (20) 2 = |a\ \ .. . a/1V",ai'ai,a0a0| (18) Cf h¡ ] -f-djh¡2 while the triplet state is 0 = | ... "( ¡íri*ir i * ) 27 21 /21D The ionic states may be described from this set of MO's as linear combinations of determinants but it is simpler to write them in a single determinantal form 0lM+A~= | , . .…”

Section: +1mentioning

confidence: 99%