Dipole moments and quantum chemical study of the structure of furan-containing gem-bromonitroethenes

ABSTRACT Isolated MgSiO3 and Mg2SiO4 molecules are shown here to exhibit bright infrared (IR) features that fall close to unattributed astronomical lines observed toward objects known to possess crystalline enstatite and forsterite, minerals of the same respective empirical formulae. These molecules are therefore tantalizing candidates for explaining the origin of such features. Furthermore, the C2v monomer minima of each formula set have dipole moments on the order of 10.0 D or larger making them desirable candidates for radioastronomical observation as enabled through rotational spectroscopic data further provided in this high-level CCSD(T)-F12/cc-pVTZ-F12 quantum chemical study. Astrophysical detection of these molecules could inform the build-up pathways for creating nanocrystals from small molecules in protoplanetary discs or could show the opposite in explaining the destruction of enstatite and forsterite minerals in supernovae events or other high-energy stellar processes. This work also shows that the lowest energy isomers for molecules containing the geologically necessary elements Mg and Si have oxygen bonded between any of the other heavier elements making oxygen the glue for pre-mineralogic chemistry.

Download Full-text

Quantum chemical study of relative stability, electric field gradients at nitrogen atoms, rotational constants and electric dipole moments of all uracil, thymine and cytosine isomers

Journal of Molecular Structure ◽

10.1016/0022-2860(93)87051-a ◽

1993 ◽

Vol 300 ◽

pp. 619-635 ◽

Cited By ~ 15

Author(s):

T.-K. Ha ◽

H.H. Gunthard

Keyword(s):

Electric Field ◽

Electric Dipole ◽

Relative Stability ◽

Quantum Chemical ◽

Dipole Moments ◽

Quantum Chemical Study ◽

Chemical Study ◽

Electric Field Gradients ◽

Electric Dipole Moments ◽

Field Gradients

Download Full-text

Quantum chemical study of sulfonium ylides: Structure, charge distribution and dipole moments

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19801236 ◽

1980 ◽

Vol 45 (4) ◽

pp. 1236-1250 ◽

Cited By ~ 4

Author(s):

Vladimír Král ◽

Zdeněk Arnold ◽

Václav Jehlička ◽

Otto Exner

Keyword(s):

Ab Initio ◽

Charge Distribution ◽

Quantum Chemical ◽

Dipole Moments ◽

Quantum Chemical Study ◽

Chemical Study ◽

Quantum Chemical Methods ◽

Sulfonium Ylide ◽

Experimental Values ◽

Sulfonium Ylides

The geometry, charge distribution and dipole moments of parent sulfonium ylide - dimethylsulfoniomethylide (I) - and a series of stabilized sulfonium ylides, including 2-dimethylsulfuranylidene-1,3-cyclopentanedione (VI) prepared in this study, was investigated using the CNDO/2, PCILO and ab initio methods. Values of dipole moments, calculated by quantum chemical methods (CNDO/2 with sp and spd bases, ab initio with the STO-3G basis) as well as by the method of empirical bond moments, are compared with the experimental values determined in dioxane or benzene. Dipole moments of several related ammonium ylides were also studied.

Download Full-text