Journal of Physical Chemistry A | Cas: 611-75-6 was involved in experiment

2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride(cas: 611-75-6) is intended to support the body’s mechanisms for clearing mucus from the respiratory tract. Bromhexine is a synthetic derivative of the herbal active ingredient vasicine. It has been shown to increase the proportion of serous bronchial secretion, making it more easily expectorated. It is indicated as secretolytic therapy in bronchopulmonary diseases associated with abnormal mucus secretion and impaired mucus transport.Electric Literature of C14H21Br2ClN2

Socha, Ondrej;Hodgkinson, Paul;Widdifield, Cory M.;Yates, Jonathan R.;Dracinsky, Martin published 《Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings》 in 2017. The article was appeared in 《Journal of Physical Chemistry A》. They have made some progress in their research.Electric Literature of C14H21Br2ClN2 The article mentions the following:

Previous studies have revealed significant discrepancies between d. functional theory (DFT)-calculated and exptl. nuclear quadrupolar coupling constants (CQ) for chlorine atoms, particularly in ionic solids. Various aspects of the computations are systematically investigated here, including the choice of the DFT functional, basis set convergence, and geometry optimization protocol. The effects of fast (fs) time-scale dynamics are probed using mol. dynamics (MD) and nuclear quantum effects (NQEs) are considered using path-integral MD calculations It is shown that the functional choice is the most important factor related to improving the accuracy of the quadrupolar coupling calculations, and that functionals beyond the generalized gradient approximation (GGA) level, such as hybrid and meta-GGA functionals, are required for good correlations with experiment The influence of mol. dynamics and NQEs is less important than the functional choice in the studied systems. A method which involves scaling the calculated quadrupolar coupling constant is proposed here; its application leads to good agreement with exptl. data. To complete the study, the researchers used 2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride (cas: 611-75-6) .

2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride(cas: 611-75-6) is intended to support the body’s mechanisms for clearing mucus from the respiratory tract. Bromhexine is a synthetic derivative of the herbal active ingredient vasicine. It has been shown to increase the proportion of serous bronchial secretion, making it more easily expectorated. It is indicated as secretolytic therapy in bronchopulmonary diseases associated with abnormal mucus secretion and impaired mucus transport.Electric Literature of C14H21Br2ClN2

Reference:
Bromide – Wikipedia,
bromide – Wiktionary