ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
system_P_TS-4.comDownload
output.cmlDownload
Referenced by:

Manuscript title: On the reaction mechanism of an endoperoxide ring formation by fumitremorgin B endoperoxidase. The right arrangement makes a difference.

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/C9DT02581B

Full metadata record
DC FieldValueLanguage
dc.contributor.authorMiłaczewska, Anna-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2019-10-01T07:49:11Z-
dc.date.available2019-10-01T07:49:11Z-
dc.date.created2019-10-01T09:49:09.179+02:00-
dc.date.issued2019-10-01T09:49:09.179+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/798-
dc.descriptionsystem P (with docked fumitremorgin B); transition state for oxygen atack to C23 of-
dc.publisherJerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences-
dc.relationOriginal title: On the reaction mechanism of an endoperoxide ring formation by fumitremorgin B endoperoxidase. The right arrangement makes a difference. DOI: 10.1039/C9DT02581B Journal: J. Chem. Soc., Dalton Trans.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-8-
dc.relation.urihttp://dx.doi.org/10.1039/C9DT02581B-
dc.rightsCC BY 4.0 (c) UdG, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectReaction mechanisms-
dc.subjectverruculogen synthase-
dc.subjectfumitremorgin B endoperoxidase-
dc.titlesystem_P_TS-4-
dc.typedataset-
dc.date.updated2019-10-01T07:49:11Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUB3LYPen
cml.multiplicity7en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-3904.4225257en
cml.energy.unitsEhen
cml.formula.genericC54H76FeN10O15en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:FtmF - DOI: 10.19061/iochem-bd-4-8



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/798

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License