<ns3:p>Background The objective of this study is to explore the potential oxazole (C3H3NO), a fascinating heterocyclic compound naturally present, which ligand in construction Metal Organic Frameworks (MOF’s) for selective capture CO2 nitrogen-rich atmosphere, by using both molecular and solid-state simulation techniques. Methods This investigates equilibrium structures binding energies van der Waals aggregates formed an molecule with nonpolar molecules such as N2, considering two-body...

In the title molecule, C 7 H 6 N 4 O 3 , bicyclic ring system is planar with carboxymethyl group inclined by 81.05 (5)° to this plane. crystal, corrugated layers parallel (010) are generated N—H...O, O—H...N and C—H...O hydrogen-bonding interactions. The associated through C—H...π(ring) A Hirshfeld surface analysis indicates that most important contributions crystal packing from H...O/O...H (34.8%), H...N/N...H (19.3%) H...H (18.1%) volume of voids percentage free space were calculated be...

Various astrophysical relevant molecules obeying the empirical formula C2H3NO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters provided for four isomers: methyl isocyanate (CH3NCO), cyanate (CH3OCN), fulminate (CH3ONC), acetonitrile N-oxide (CH3CNO). A CH3CON transition state is inspected. variational procedure employed to explore far infrared region because some species present non-rigidity. Second order...

The structural and spectroscopic parameters of dimethyl sulfoxide (DMSO) are predicted from CCSD(T)-F12 calculations that can help to resolve the outstanding problem rovibrational spectroscopy. DMSO is a near oblate top presents trigonal pyramidal geometry. Rotational determined at equilibrium in selected vibrational states. For ground state, rotational constants were calculated be A0 = 7031.7237 MHz, B0 6920.1221 C0 4223.3389 few megahertz previous experimental measurements. Ab initio allow...

The low temperature spectra of the detectable species methyl hydroperoxide (CH3OOH) and three sulfur analogs, two isomers methanesulfenic acid (CH3SOH CH3OSH) hydrogen disulfide (CH3SSH), are predicted from highly correlated ab initio methods (CCSD(T) CCSD(T)-F12). Rotational parameters, anharmonic frequencies, torsional energy barriers, levels, their splittings provided. Our computed parameters should help for characterization identification these organic compounds in laboratory interstellar medium.

Geometric and spectroscopic parameters are determined using explicitly correlated coupled cluster ab initio calculations (CCSD(T)-F12) for five monosubstituted isotopologues of acetone containing 18O, 13C, D. The far-infrared region is explored with a variational procedure reduced dimensionality that takes the interconversion nine minima potential energy surface into consideration. methyl torsional barrier main isotopologue, computed to be 245.7 cm–1, varies slightly isotopic substitution....

In the title mol-ecule, C14H11NO3, di-hydro-quinoline core deviates slightly from planarity, indicated by dihedral angle of 1.07 (3)° between two six-membered rings. crystal, layers mol-ecules almost parallel to bc plane are formed C-H⋯O hydro-gen bonds. These joined π-π stacking inter-actions. A Hirshfeld surface analysis revealed that most important contributions crystal packing H⋯H (36.0%), H⋯C/C⋯H (28.9%) and H⋯O/O⋯H (23.5%) The evaluation electrostatic, dispersion total energy...

Background: Acetone is present in the earth´s atmosphere and extra-terrestrially. The knowledge of its chemical history these environments represents a challenge with important implications for global tropospheric chemistry astrochemistry. results search efficient barrierless pathways producing acetone from radicals gas phase are described this paper. spectroscopic properties needed their experimental detection provided. Methods: reactants were fragments low stability small species...

Torsional and rotational spectroscopic properties of pyruvic acid are determined using highly correlated ab initio methods combining two different theoretical approaches: Second order perturbation theory a variational procedure in three-dimensions. Four equilibrium geometries acid, Tc, Tt, Ct, CC, outcome from search with CCSD(T)-F12. All them can be classified the Cs point group. The calculations performed considering three internal rotation modes responsible for non-rigidity as independent...

Two ketones of atmospheric interest, methyl glyoxal and vinyl ketone, are studied using explicitly correlated coupled cluster theory core–valence correlation-consistent basis sets. The work focuses on the far-infrared region. At employed level theory, rotational constants can be determined to within a few megahertz experimental data. Both molecules present two conformers, trans/cis antiperiplanar (Ap)/synperiplanar (Sp), respectively. trans-Methyl Ap-methyl ketone preferred structures....

The asymmetric unit of the title compound, C 10 H 12 N 4 O 2 S, contains two molecules differing slightly in orientations methyl groups. In crystal, a sandwich-type structure extending parallel to ab plane is formed by weak C—H...O and C—H...N hydrogen bonds together with slipped π-stacking interactions. A Hirshfeld surface analysis crystal indicates that most important contributions packing are from H...H (43.5%), H...O/O...H (17.9%) H...N/N...H (17.4%) molecular optimized density...

&lt;p&gt;We utilized density functional theory (DFT) to investigate the electronic structure and Raman spectrum of Azinphos-methyl (AzM)...

In the title compound, C 12 H 10 ClNO 3 , dihydroquinoline moiety is not planar with a dihedral angle between two ring planes of 1.61 (6)°. An intramolecular C—H...O hydrogen bond helps to establish rotational orientation carboxyl group. crystal, sheets molecules parallel (10\overline{1}) are generated by and C—H...Cl bonds, stacked through slipped π-stacking interactions inversion-related units. A Hirshfeld surface analysis crystal structure indicates that most important contributions for...

The far infrared region of three detectable molecules sharing the empirical formula C₃H₃O₂N, acetyl isocyanate CH₃CONCO (AISO), methyl cyanoformate NC–COOCH₃ (MCN) and cyanate CH₃COOCN (ACN), is explored using explicitly correlated coupled cluster <italic>ab initio</italic> methods a variational procedure designed for non-rigid species large amplitude motions.

<ns4:p><ns4:bold>Background: </ns4:bold>Acetone is present in the earth´s atmosphere and extra-terrestrially. The knowledge of its chemical history these environments represents a challenge with important implications for global tropospheric chemistry astrochemistry. results search efficient barrierless pathways producing acetone from radicals gas phase are described this paper. spectroscopic properties needed their experimental detection provided. </ns4:p><ns4:p> <ns4:bold>Methods:...