UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

Abstract

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Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

“…It is worth noting that the inverted order of the L b and L a transitions with the B3LYP functional is not accompanied by a sign inversion of the associated B terms, as otherwise observed in adenine. 16,49 Sign inversion of the B terms of two energetically close states upon switching of their order happens if their B terms are dominated by the contribution from the magnetic dipole transition moments between them…”

“…The ground state geometries of the molecules reported in Figure 1 were optimized, in vacuo, at the CC2 level of theory using the aug-cc-pVDZ 17 basis set. The excitation energies, oscillator strengths and Faraday B terms were calculated within the response function formalism 16,[18][19][20][21] at the CC2 level of theory with the resolution-of-the-identity (RI) approximation, 16 as implemented in Turbomole. 22,23 For the CC2 calculations the aug-cc-pVDZ orbital basis was used in combination with the corresponding optimized auxiliary basis set.…”

“…29 A Lorentzian lineshape-function was chosen for the broadening of the MCD and absorption spectra (FWHM γ = 1000 cm −1 ). 16,30 Experimental data have been re-digitized 31 and adapted from the work of Michl and coworkers. 10 For ease of comparison, a vertical translation has been applied to all experimental spectra, so that they do not overlap with the computed ones.…”

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

“…The ground state geometries of the molecules reported in Figure 1 were optimized, in vacuo, at the CC2 level of theory using the aug-cc-pVDZ 17 basis set. The excitation energies, oscillator strengths and Faraday B terms were calculated within the response function formalism 16,[18][19][20][21] at the CC2 level of theory with the resolution-of-the-identity (RI) approximation, 16 as implemented in Turbomole. 22,23 For the CC2 calculations the aug-cc-pVDZ orbital basis was used in combination with the corresponding optimized auxiliary basis set.…”

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

“…80 For 9H-adenine, we considered both planar and non-planar structures taken from the literature. The non-planar structure was optimized at the fc-RI-MP2/cc-pVTZ level, 81 whereas the planar structure was optimized at the B3LYP/cc-pVTZ level. 82 In the TR-NEXAFS simulations of uracil, we used different structures: an optimized MP2/cc-pVTZ ground-state structure, a ground- Theory and Computation 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 planar or almost planar.…”