The r0 and rs Structure of 1,3,5-Triazine

Pfeffer, Michael; Martz, John D.; Steinmann, Andy; Ruoff, A.; Typke, V.

doi:10.1006/jmsp.1999.8045

Cited by 4 publications

(23 citation statements)

References 12 publications

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“…Determination of the r 0 structure for the planar conformation follows the same considerations and is based on the experimentally determined r 0 structures of 1,3,5‐triazine23 and water,24 which are assumed to remain unaltered upon formation of the molecular complex. The difficulty lies in the fact that 1,3,5‐triazine is an oblate symmetric rotor.…”

Section: Resultsmentioning

confidence: 99%

Interactions of Aromatic Heterocycles with Water: The Driving Force from Free‐Jet Rotational Spectroscopy and Model Electrostatic Calculations

et al. 2008

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The interaction of isolated aromatic nitrogen atoms with water is explored within free jets by using rotational spectroscopy. To the existing data on diazines, we add the case of the 1:1 complex of 1,3,5-triazine and water (where water donates a proton to one of the nitrogen heterocyclic atoms to form a planar adduct). An electrostatic model based on distributed multipoles accurately reproduces the structures of the four azine-water complexes and allows us to understand the forces that stabilize these structures. The applied intermolecular potential allows us to estimate the changes in the thermodynamic functions of the complexes-compared to the separated constituents-and evaluate the temperature at which the complexes are stable under standard conditions.

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Section: Resultsmentioning

confidence: 99%

Interactions of Aromatic Heterocycles with Water: The Driving Force from Free‐Jet Rotational Spectroscopy and Model Electrostatic Calculations

et al. 2008

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“…In the case of s-triazine, accurate ground-state rotational constants (B 0 ) are available from high-resolution infrared spectroscopy. 8 We corrected the B 0 constants of the normal species and of six D 3h isotopologues for the effects of zeropoint vibrations (CCSD(T)/VTZ) and electronic contributions related to the rotational g-tensor (CCSD(T)/AVTZ). The resulting empirical B e constants were used to determine a semiexperimental r e structure of s-triazine.…”

Section: Discussionmentioning

confidence: 99%

“…Table 3 reports two more experimentally derived structures of s-triazine, namely the substitution (r s ) structure 8 and the zero-point average (r α 0 = r z ) structure. 9 No matter which structure type (r e , r 0 , r s , or r α 0 ) is considered, the inner-ring NCN angle is always close to 126°.…”

Section: Methodsmentioning

confidence: 99%

“…In the case of s-triazine (1,3,5-triazine, sym-triazine), accurate ground-state rotational constants B 0 have been measured by high-resolution Fourier transform infrared spectroscopy for the normal species as well as for six isotopologues that preserve the full point-group symmetry ( D 3 h ) of the parent molecule (see ref and further references therein). These data were used to determine both the effective ground-state structure ( r 0 structure) and the substitution structure ( r s structure) of s-triazine . However, due to the lack of corresponding vibrational corrections to the B 0 constants, the r e structure could not be inferred from the available experimental data.…”

Section: Introductionmentioning

confidence: 99%

“…These data were used to determine both the effective ground-state structure ( r 0 structure) and the substitution structure ( r s structure) of s-triazine . However, due to the lack of corresponding vibrational corrections to the B 0 constants, the r e structure could not be inferred from the available experimental data. One of the goals of the present work is to derive a semiexperimental r e structure using theoretical vibrational corrections.…”

Section: Introductionmentioning

confidence: 99%

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Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine

Breidung

Thiel

2018

J. Phys. Chem. C

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In recent years, accurate equilibrium (r e ) structures have been determined for pyridine, pyridazine, and pyrimidine. Here, we report accurate r e structures for the structurally related molecules pyrazine, s-triazine, and s-tetrazine, which were obtained using a composite approach based on explicitly correlated coupled-cluster theory (CCSD(T)-F12b) in conjunction with a large correlation-consistent basis set (cc-pCVQZ-F12) to take core− valence electron correlation into account. Additional terms were included to correct for the effects of iterative triple excitations (CCSDT), noniterative quadruple excitations (CCSDT-(Q)), and scalar relativistic contributions (DKH2-CCSD(T)). The performance of this computational procedure was established through test calculations on selected small molecules. For s-triazine, accurate experimental ground-state rotational constants (B 0 ) of the parent molecule and six D 3h isotopologues from the literature were used to determine a semiexperimental r e structure, which was found to be essentially identical with the best estimate from the current composite approach. The presently recommended equilibrium structural parameters of s-triazine are r e (CH) = 108.17 pm, r e (CN) = 133.19 pm, and θ e (NCN) = 125.95°, with estimated uncertainties of ±0.10 pm and ±0.10°, respectively. The predicted equilibrium geometries for pyrazine and s-tetrazine are expected to be of the same accuracy. We recommend for pyrazine: r e (CH) = 108.16 pm, r e (CN) = 133.34 pm, r e (CC) = 139.07 pm, θ e (CNC) = 115.60°, and θ e (HCC) = 120.75°; and for s-tetrazine: r e (CH) = 107.95 pm, r e (CN) = 133.39 pm, r e (NN) = 132.01 pm, and θ e (NCN) = 126.59°.

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