摘要
Cyanopolyynes (H[C≡C]n-CN or HC2n+1N, where n = 1, 2, 3, …, n) are commonly observed in the interstellar medium (ISM) as well as in the envelopes of carbon-rich stars. These linear molecular structures can be well described with a one-dimensional conduction model, which considers the scattering processes of electrons through the charge transfer conduction bridge of the H[C≡C]n-molecular wire containing the CN group as an electron-acceptor terminal unit. Therefore, our results using this model enable a better understanding of the longest molecules observed in interstellar space and provide new insight into why these particular cyanopolyynes reach a maximum length, such as is observed from astronomical experimental spectral data and cosmological chemical models. Dipole moments and geometrical parameters of these cyanopolyynes were obtained from ab initio molecular orbital calculations using the restricted Hartree-Fock approach and 6-311G* basis set, in order to obtain the inner resistance as a new parameter of chemical reaction feasibility for this molecular series. Using this last molecular parameter, we have been able to analyze the possibility of identifying long molecular species that can be found under local thermodynamic equilibrium in some ISM such us HC25H, HC27H, and HC29N, which have not been observed at present.
Cyanopolyynes (H[C≡C]n-CN or HC2n+1N, where n = 1, 2, 3, …, n) are commonly observed in the interstellar medium (ISM) as well as in the envelopes of carbon-rich stars. These linear molecular structures can be well described with a one-dimensional conduction model, which considers the scattering processes of electrons through the charge transfer conduction bridge of the H[C≡C]n-molecular wire containing the CN group as an electron-acceptor terminal unit. Therefore, our results using this model enable a better understanding of the longest molecules observed in interstellar space and provide new insight into why these particular cyanopolyynes reach a maximum length, such as is observed from astronomical experimental spectral data and cosmological chemical models. Dipole moments and geometrical parameters of these cyanopolyynes were obtained from ab initio molecular orbital calculations using the restricted Hartree-Fock approach and 6-311G* basis set, in order to obtain the inner resistance as a new parameter of chemical reaction feasibility for this molecular series. Using this last molecular parameter, we have been able to analyze the possibility of identifying long molecular species that can be found under local thermodynamic equilibrium in some ISM such us HC25H, HC27H, and HC29N, which have not been observed at present.
