Rotational spectrum of a chiral amino acid precursor, 2-aminopropionitrile, and searches for it in Sagittarius B2(N)

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Volume 538 (February 2012)

A&A, 538 (2012) A51

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Issue		A&A Volume 538, February 2012


Article Number		A51
Number of page(s)		14
Section		Interstellar and circumstellar matter
DOI		https://doi.org/10.1051/0004-6361/201116838
Published online		31 January 2012

Online material

Appendix A: Figures of the molecules discussed in the paper, the synthesis of 2-aminopropionitrile, and the ab initio potential curve

	Fig. A.1 Structure of the molecules discussed in the article.
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	Fig. A.2 Scheme of the synthesis of 2-aminopropionitrile.
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Fig. A.3

B3LYP/6-311++G(3df, 3pd) potential curve for the rotation about the C3-N4 bond. The abscissa is the H5-N4-C3-H11 dihedral angle. Conformer I has the lowest energy indicated by 0 kJ/mol for dihedral angle of 59.4°. Rotamer II is higher in energy by 8.5, and III by 7.5 kJ/mol relative to I. The corresponding dihedral angles are 179.9 and 320°, respectively. The maxima have higher energies than I by 14.1, 15.3, and 12.4 kJ/mol, respectively. The corresponding dihedral angles are 128.8, 236, and 348.9°, respectively.

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Appendix B: Tables of the results of ab initio calculations and spectroscopic parameters of the vibrationally excited states

Table B.1

CCSD/cc-pVTZ Structures of three conformers of CH₃ CH(NH₂)CN.

Table B.2

CCSD/cc-pVTZ and MP2/aug-cc-pVTZ parameters of spectroscopic interest of three conformers^a of CH₃CH(NH₂)CN.

Table B.3

Harmonic and anharmonic vibrational fundamentals (in cm^-1).

Table B.4

B3LYP/6-311++G(3df, 3pd) vibration-rotation α matrix (MHz) of conformer I.

Table B.5

Spectroscopic parameters of the vibrationally excited states.

Appendix C: Transitions of 2-aminopropionitrile observed with the IRAM 30 m telescope toward Sgr B2(N)

Table C.1

Transitions of 2-aminopropionitrile observed with the IRAM 30 m telescope toward Sgr B2(N).

© ESO, 2012

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