High resolution rovibrational spectroscopy of pyrimidine: Analysis of the B1 modes ν10b and ν4 and B2 mode ν6b

Albert, Sieghard; Qüack, Martin

doi:10.1016/j.jms.2007.04.009

Cited by 19 publications

(15 citation statements)

References 63 publications

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“…75 Similar shifts have been observed in matrix isolation FTIR studies of a 1:1 complex of pyrimidine and water (Δ ν 1 =+7 cm −1 and Δ ν 8b =+9 cm −1 ) 57. Although a high‐resolution, rotationally resolved infrared spectrum of gas‐phase pyrimidine has been published,76 experimental shifts in the gas phase are not available because no vibrational spectra of gas‐phase pyrimidine/water clusters have been reported to the best of our knowledge.…”

Section: Resultsmentioning

confidence: 65%

Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine

2011

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More than 70 unique micro-hydrated structures of pyrimidine, ranging in size from 1 to 7 water molecules, have been characterized with the B3LYP density functional and the 6-311++G(2df,2pd) triple-ζ split-valence basis set. Explicitly correlated MP2-F12 single-point computations were performed on each structure with a correlation consistent triple-ζ basis set to estimate the relative and dissociation energies at the MP2 complete basis set (CBS) limit. Many of these new structures have significantly lower energies than those previously reported (by as much as 12.66 kcal mol(-1)). For clusters with 1 and 2 water molecules, the MP2-F12 relative and dissociation energies are virtually identical to the corresponding CCSD(T)-F12 values. As the number of hydrating waters increases, the structures in which the water molecules are clustered together at one of the N atoms have lower energies than those where the water molecules are more distributed around the pyrimidine ring. Micro-hydrated structures that effectively extend the low-energy hydrogen-bonding motifs to both sides of the ring, as would be expected in the bulk phase, reproduce the experimentally observed vibrational frequency shifts of ν(1) and ν(8b) in very dilute aqueous pyrimidine solutions to within 1 cm(-1) . Micro-hydrated structures of pyrimidine in which water molecules are clustered together have lower energies than structures in which the water molecules are more evenly spread around the pyrimidine ring.

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Section: Resultsmentioning

confidence: 65%

Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine

2011

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“…Results at the MP2/6-311++G(2df, 2pd) and B3LYP/aug-cc-pVTZ levels yield nearly identical results and are included in the Supplementary material. Liquid phase spectra of pyrimidine deviate little from the gas phase [28]. Consequently, an analysis of the polarized spectra of liquid pyrimidine should help confirm the assignment of the b 2 mode, m 7b .…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic and computational insight into weak noncovalent interactions in crystalline pyrimidine

Wright

Joe

Howard

et al. 2011

Chemical Physics Letters

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“…Our analysis of chlorobenzene's FTIR spectrum is a further extension of our project to understand the dynamics and spectroscopy of aromatic systems. Compared to the complicated FTIR spectra of fluorobenzene [33,41], pyridine [50], pyrimidine [64], indole, naphthalene [3], azulene [8] and phenol [7] the chlorobenzene spectra are relatively easy to understand as long as the lines are resolved. No complicated resonance features have been detected.…”

Section: Discussionmentioning

confidence: 99%

“…The assignment of the observed rovibrational transitions belonging to a particular subband characterized by K a and K c series and consisting of P and R branches has been carried out efficiently with an interactive Loomis-Wood (LW) assignment program previously designed for linear [53][54][55] and quasilinear molecules [56][57][58][59][60][61][62] (see also [63]). This graphical pattern recognition and assignment program is a very powerful tool and allows also the assignment of absorption patterns of oblate [64] and prolate [65,66] asymmetric top molecules. Other recent assignment programs of this type include the CAAARS [67], the AABS [68] program packages and the Pgopher program [69,70] (see also the review and discussion in [63]).…”

Section: Tablementioning

confidence: 99%