C4H7+ System on Zeolite Y: The Relative Stability Among Ionic Carbocations and Covalent Alkoxides DOI

Nilton Rosenbach,

Henrique C. Chagas,

Cláudio J. A. Mota

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(44)

Опубликована: Ноя. 1, 2024

Abstract The hybrid ONIOM(PBE1PBE/6‐31(d,p):MNDO) method of calculation was used to study the C 4 H 7 + system on zeolite Y. calculations involved ionic bicyclobutonium and cyclopropylcarbinyl cations alkoxides (allylcarbinyl, cyclobutyl, cyclopropylcarbinyl), which are covalently bonded framework. structures carbocations similar computed in gas phase; main differences geometry associated with interaction results indicated that cation is more stable than due stronger hydrogen bond interactions oxygen atoms structure. On other hand, lower energy carbocation, but gap significantly decreases upon treating at ONIOM(MP2(FULL)/6‐31(d,p):PBE1PBE/6‐31(d,p)) level, indicating long‐range effects important stabilization species within cage.

Язык: Английский

Unveiling Zeolite Confinement Effects on N2O Decomposition Reaction over [Cu2(μ-O)]2+ Active Sites DOI

Kuyyilthodi M. Farhan,

P. K. Sajith

Industrial & Engineering Chemistry Research, Год журнала: 2025, Номер unknown

Опубликована: Фев. 25, 2025

Язык: Английский

Процитировано

0
C4H7+ System on Zeolite Y: The Relative Stability Among Ionic Carbocations and Covalent Alkoxides DOI

Nilton Rosenbach,

Henrique C. Chagas,

Cláudio J. A. Mota

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(44)

Опубликована: Ноя. 1, 2024

Abstract The hybrid ONIOM(PBE1PBE/6‐31(d,p):MNDO) method of calculation was used to study the C 4 H 7 + system on zeolite Y. calculations involved ionic bicyclobutonium and cyclopropylcarbinyl cations alkoxides (allylcarbinyl, cyclobutyl, cyclopropylcarbinyl), which are covalently bonded framework. structures carbocations similar computed in gas phase; main differences geometry associated with interaction results indicated that cation is more stable than due stronger hydrogen bond interactions oxygen atoms structure. On other hand, lower energy carbocation, but gap significantly decreases upon treating at ONIOM(MP2(FULL)/6‐31(d,p):PBE1PBE/6‐31(d,p)) level, indicating long‐range effects important stabilization species within cage.

Язык: Английский

Процитировано

0