Feigel, M.’s team published research in Journal of Molecular Structure: THEOCHEM in 102 | CAS: 6972-05-0

Journal of Molecular Structure: THEOCHEM published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, HPLC of Formula: 6972-05-0.

Feigel, M. published the artcileA semiempirical AM1, MNDO and PM3 study of the rotational barriers of various ureas, thioureas, amides and thioamides, HPLC of Formula: 6972-05-0, the publication is Journal of Molecular Structure: THEOCHEM (1993), 33-48, database is CAplus.

AM1 was more than MNDO, or PM3 for calculating rotational barriers of compounds containing a RRN-CX-R linkage (amides, thioamides, ureas and thioureas). The barriers calculated with AM1 must be corrected using the equation ¦¤Gliquid? = 1.6¦¤H(AM1)? + 4.5 kcal mol-1 to obtain the best coincidence with exptl. values. Another equation, ¦¤Hab?initio? = 1.35¦¤H(AM1)? + 2.05 kcal mol-1 reproduces recent ab initio data well.

Journal of Molecular Structure: THEOCHEM published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, HPLC of Formula: 6972-05-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia