Dramatic Effects of Crystal Morphology on Solid State Reaction Course;<sup>1</sup> Control by Crystal Disorder; Mechanistic and Exploratory Organic Photochemistry

Zimmerman, Howard E.; Alabugin, Igor V.; Chen, and Wensheng; Zhu, Zhaoning

doi:10.1021/ja992208u

Cited by 26 publications

(28 citation statements)

References 17 publications

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“…In a separate study, Goldfuss used ONIOM(HF:UFF) for the investigation of organometallic systems 46. Finally, Zimmerman reported structures of organic systems optimized using the ONIOM method, but did not give details of the partitioning or methods involved 47…”

Section: Other Workmentioning

confidence: 99%

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

2000

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ABSTRACT:Five years ago Morokuma and colleagues introduced the IMOMO method, which integrates two molecular orbital methods into one calculation. Since then, the method has been expanded in several ways; it has been generalized to consider up to three methods, and has been unified as the ONIOM method to include both MO and MM combinations. In this review we present the history of the method, a number of chemical problems that we have studied, how to assess IMOMO combinations and partitionings, and our latest efforts that take the method beyond the conventional investigation of ground state energy surfaces. In particular, we emphasize the importance of the S-value test for validation of the ONIOM method/model combinations. The method combination depends much on the properties and accuracies required. Generally speaking, however, if the target level is CCSD(T) or G2, the best choice of low level is MP2. If MP2 or DFT is the target level, HF or eventually semiempirical MO methods are good choices of low level. These methods can be further combined with an outer-most layer of the MM level.

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Section: Other Workmentioning

confidence: 99%

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

2000

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“…In full agreement with the proposed mechanism, both OMe and CN substituents facilitate the rearrangement (Table 1, entries 2, 3, and 4), indicating the development of radical character at the para position of the migrating aryl group in the rate-limiting step. [12] High yields (! 80 %) of rearranged products were obtained when at least one of the aryl groups was equipped with a radical-stabilizing substituent.…”

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confidence: 99%

Radical 1,2‐O→C Transposition for Conversion of Phenols into Benzoates by O‐Neophyl Rearrangement/Fragmentation Cascade

Baroudi

Alicea

Alabugin

2010

Chemistry A European J

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“…These other important factors that influence the course of solid-state reactions include the presence of solvates, planar defects, phase-transitions, [33] disorder and even crystal morphology. [34] To date, several hundred high-yield solid-state syntheses involving numerous organic reaction types have been reported. [21] Two incentives driving the rapid development are the advantages of ''solvent-free syntheses'' [14] and the possibility of achieving novel or stereoselective products as a consequence of reactions in a constrained crystalline environment.…”

Section: Organic Moleculesmentioning

confidence: 99%

Organometallic Chemistry: Structural Isomerization Reactions in Confined Environments

Coville

Levendis

2002

Eur. J. Inorg. Chem.

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Reactions in the solution phase have dominated the development of chemistry. In recent years, however, the area of solid‐state organic chemistry has undergone a renaissance, although the related area of organometallic chemistry is still in its infancy. Indeed, only a limited number of systematic studies on the reactions of organometallic compounds in a confined environment (on a surface, in a zeolite pore, in the bulk phase) have been reported. Herein we summarize some recent results on a specific reaction type in a confined environment, namely the isomerization reaction. (© Wiley‐VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)

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Dramatic Effects of Crystal Morphology on Solid State Reaction Course;¹ Control by Crystal Disorder; Mechanistic and Exploratory Organic Photochemistry

Cited by 26 publications

References 17 publications

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

Radical 1,2‐O→C Transposition for Conversion of Phenols into Benzoates by O‐Neophyl Rearrangement/Fragmentation Cascade

Organometallic Chemistry: Structural Isomerization Reactions in Confined Environments

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Dramatic Effects of Crystal Morphology on Solid State Reaction Course;1 Control by Crystal Disorder; Mechanistic and Exploratory Organic Photochemistry

Cited by 26 publications

References 17 publications

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

Radical 1,2‐O→C Transposition for Conversion of Phenols into Benzoates by O‐Neophyl Rearrangement/Fragmentation Cascade

Organometallic Chemistry: Structural Isomerization Reactions in Confined Environments

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Product

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Dramatic Effects of Crystal Morphology on Solid State Reaction Course;¹ Control by Crystal Disorder; Mechanistic and Exploratory Organic Photochemistry