Hi @LatinXChem, this is my work ‘Comparison of crystal packing and polymorphism in Hydantoin derivatives through Hirshfeld Surface Analysis and DFT calculations’, #LatinXChem22#LXChemComp#Comp178
@SASMEX Lo siento pero en éstas fechas cualquier post de ustedes es de alerta por la concurrencia de temblores en ésta época, se agradece pero preferiría no ver post este mes de este tipo🫠
@fjduarteg@LatinXChem ...instead to internal stabilization of 2-[F], which generates N1 as possible nucleofile. In both LUMO orbitals we could see a remarkably deficient C5, so crystal packing supramolecular forces do not change the electrophilic character on C5.
Hi @LatinXChem, this is my work ‘Comparison of crystal packing and polymorphism in Hydantoin derivatives through Hirshfeld Surface Analysis and DFT calculations’, #LatinXChem22#LXChemComp#Comp178
@fjduarteg@LatinXChem Thank you for the opportunity! In response, both the packing 2-[E] and the polar solvent 2-[F] are affecting reactivity due to supramolecular interactions especifically H-bonds, so as we could see in MEP of HOMO 2-[E] the interaction are external to the ring....
Hi @LatinXChem
Here's my poster "Síntesis de derivados del producto natural 6B-acetoxivouacapano mediante la reacción de multicomponentes Ugi-Azida"
#OC059#LXChemOrg#LatinXChem22
Hola @LatinXChem, este es mi trabajo "ESTUDIO DE UN NUEVO SISTEMA HETEROCÍCLICO
DEL TIPO O-TOLILINDENOS MEDIANTE CATÁLISIS CON ORO(I)". #LatinXChem22#LXChemOrg#OC060
@ManuelAlonsoLu2@LatinXChem Furthemore, the evidence shows that the hydantoin moiety is pH-dependent to promote a nucleophilic or electrophilic attack in a polar solvent; instead solid-state compound which has a favorable electrophilic character on C5
@ManuelAlonsoLu2@LatinXChem The molecular structure of 2 obtained from the crystal data was performed by a single point calculation 2-[E]; meanwhile, 2-[F] was fully optimized using the DFT-B3LYP method and 6-311++G (d,p) basis set....
@ManuelAlonsoLu2@LatinXChem The DOS analysis indicates that the energy gaps of 2-[E] and 2-[F] are closer, even if [E] is an state solid and [F] represents the predicted one solved in water; this happened because the crystal structure has a restricted conformation by solid state but it is not the global min
@ManuelAlonsoLu2@LatinXChem Subsequently, a formatted chk archive in GaussSum gives the difference between HOMO-LUMO energy levels and the energy used to calculate group contributions to the molecular orbitals.