Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
2003
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | München, Techn. Univ., Diss., 2003 |
| Beschreibung: | VI, 138 S. Ill., graph. Darst. |
Internformat
MARC
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| 100 | 1 | |a Woiterski, André |d 1974- |e Verfasser |0 (DE-588)128378956 |4 aut | |
| 245 | 1 | 0 | |a Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements |c André Woiterski |
| 264 | 1 | |c 2003 | |
| 300 | |a VI, 138 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a München, Techn. Univ., Diss., 2003 | ||
| 650 | 0 | 7 | |a Alkylthiogruppe |0 (DE-588)4388556-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Clusterverbindungen |0 (DE-588)4127102-6 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Kupferkomplexe |0 (DE-588)4223142-5 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a Kupferkomplexe |0 (DE-588)4223142-5 |D s |
| 689 | 0 | 1 | |a Clusterverbindungen |0 (DE-588)4127102-6 |D s |
| 689 | 0 | 2 | |a Alkylthiogruppe |0 (DE-588)4388556-1 |D s |
| 689 | 0 | 3 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |D s |
| 689 | 0 | |5 DE-604 | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010479944&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-010479944 | |
Datensatz im Suchindex
| _version_ | 1807229069089046528 |
|---|---|
| adam_text |
CONTENTS
1.
INTRODUCTION
1
1.1.
MOTIVATION
1
1.2.
INVESTIGATED
TOPICS
3
2.
CLUSTERS
5
2.1.
GENERAL
REMARKS
5
2.2.
METAL
CLUSTERS
OF
13
ATOMS
6
2.3.
LIGAND
BINDING
SITES
7
2.4.
ELECTRONIC
PROPERTIES
9
2.5.
ORDERED
ARRANGEMENTS
OF
LIGAND
PROTECTED
TRANSITION
METAL
CLUSTERS
10
3.
COMPUTATIONAL
CHEMISTRY
BACKGROUND
13
3.1.
DENSITY
FUNCTIONAL
METHOD
13
3.2.
MOLECULAR
MECHANICS
METHOD
15
3.3.
PERIODIC
BOUNDARY
CONDITIONS
17
3.4.
HYBRID
QUANTUM
MECHANICS
AND
MOLECULAR
MECHANICS
METHODS
(QM/MM)
20
3.4.1.
GENERAL
BACKGROUND
20
3.4.2.
IMPLEMENTATION
26
3.4.3.
QM/MM
TEST
CALCULATIONS
OF
PENTANE
32
4.
COMPUTATIONAL
DETAILS
39
5.
CALCULATIONS
OF
SMALL
SYSTEMS
43
5.1. CUBOCTAHEDRAL
C
UB
CLUSTERS
IN
DIFFERENT
SYMMETRIES
43
5.1.1.
COMPUTATIONAL
DETAILS
43
5.1.2.
RESULTS
44
5.2.
MODEL
LIGAND
COORDINATION:
C
UI
3
(SH)
8
48
5.2.1.
MODEL
AND
SETUP
48
5.2.2.
TOTAL
ENERGIES
AND
BINDING
ENERGIES
49
5.2.3.
CLUSTER
CORE
GEOMETRY
52
5.2.4.
LIGAND
GEOMETRY
53
5.2.5.
CONCLUSIONS
54
6.
COMPARING
QM
AND
QM/MM
CALCULATIONS
OF
C
UU
CSCH
J
CH
J
I
S
55
6.1.
QM
CALCULATIONS
OF
C
UI
3
(SCH2CH
3
)
S
WITH
DIFFERENT
LIGAND
CONFORMATIONS
56
6.1.1.
COMPUTATIONAL
SETUP
OF
THE
CALCULATIONS
56
6.1.2.
OVERVIEW
OF
THE
CONFORMERS
58
6.1.3.
RELATIVE
TOTAL
ENERGIES
61
6.1.4.
LIGAND
BINDING
ENERGIES
63
6.1.5.
GEOMETRIC
PROPERTIES
OF
CUI3(SCH
2
CH
3
)
8
:
CLUSTER
CORE
64
6.1.6.
GEOMETRIC
PROPERTIES
OF
CUIJCSCHJCFDG:
LIGAND-CLUSTER
INTERFACE
68
6.1.7.
GEOMETRIC
PROPERTIES
OF
C
UI
3
(SCH2CH
3
)
8
:
LIGAND
GEOMETRY
70
6.2.
QM/MM
CALCULATIONS
OF
C
UI
3
(SCH2CH
3
)
8
73
6.2.1.
COMPUTATIONAL
SETUP
OF
THE
CALCULATIONS
73
6.2.2.
OVERVIEW
OF
THE
DIFFERENCES
BETWEEN
QM
AND
QM/MM
RESULTS
75
6.2.3.
TOTAL
ENERGIES
78
6.2.4.
LIGAND
BINDING
ENERGIES
80
6.2.5.
GEOMETRIC
PROPERTIES
OF
C
UI
3
(SCH2CH
3
)
8
:
CLUSTER
CORE
81
6.2.6.
GEOMETRIC
PROPERTIES
OF
CUI
3
(SCH2CH
3
)
8
:
CLUSTER
-
LIGAND
INTERFACE
84
6.2.7.
GEOMETRIC
PROPERTIES
OF
CUI
3
(SCH2CH
3
)
8
:
LIGAND
GEOMETRY
86
6.2.8.
CONCLUSION
93
II
7.
COMPUTATIONS
OF
PERIODIC
TWO-DIMENSIONAL
ARRAYS
OF
COPPER
THIOLATE
CLUSTERS
95
7.1.
COMPUTATIONAL
DETAILS
95
7.2.
RESULTS
OF
THE
CALCULATIONS
97
7.3.
CONCLUDING
REMARKS
105
8.
SUMMARY
107
APPENDIX
A
111
APPENDIX
B
116
APPENDIX
C
117
APPENDIX
D
120
APPENDIX
E
125
BIBLIOGRAPHY
128 |
| any_adam_object | 1 |
| author | Woiterski, André 1974- |
| author_GND | (DE-588)128378956 |
| author_facet | Woiterski, André 1974- |
| author_role | aut |
| author_sort | Woiterski, André 1974- |
| author_variant | a w aw |
| building | Verbundindex |
| bvnumber | BV017393334 |
| classification_tum | CHE 369d CHE 315d CHE 150d |
| ctrlnum | (OCoLC)217272566 (DE-599)BVBBV017393334 |
| discipline | Physik Chemie |
| format | Book |
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| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV017393334 |
| illustrated | Illustrated |
| indexdate | 2024-08-13T00:12:26Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010479944 |
| oclc_num | 217272566 |
| open_access_boolean | |
| owner | DE-91 DE-BY-TUM DE-12 |
| owner_facet | DE-91 DE-BY-TUM DE-12 |
| physical | VI, 138 S. Ill., graph. Darst. |
| publishDate | 2003 |
| publishDateSearch | 2003 |
| publishDateSort | 2003 |
| record_format | marc |
| spelling | Woiterski, André 1974- Verfasser (DE-588)128378956 aut Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements André Woiterski 2003 VI, 138 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 2003 Alkylthiogruppe (DE-588)4388556-1 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Clusterverbindungen (DE-588)4127102-6 gnd rswk-swf Kupferkomplexe (DE-588)4223142-5 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Kupferkomplexe (DE-588)4223142-5 s Clusterverbindungen (DE-588)4127102-6 s Alkylthiogruppe (DE-588)4388556-1 s Ab-initio-Rechnung (DE-588)4141062-2 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010479944&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Woiterski, André 1974- Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements Alkylthiogruppe (DE-588)4388556-1 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Clusterverbindungen (DE-588)4127102-6 gnd Kupferkomplexe (DE-588)4223142-5 gnd |
| subject_GND | (DE-588)4388556-1 (DE-588)4141062-2 (DE-588)4127102-6 (DE-588)4223142-5 (DE-588)4113937-9 |
| title | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements |
| title_auth | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements |
| title_exact_search | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements |
| title_full | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements André Woiterski |
| title_fullStr | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements André Woiterski |
| title_full_unstemmed | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements André Woiterski |
| title_short | Density functional and hybrid QM-MM calculations of Cu-13-clusters with alkylthiolate ligands and their two-dimensional periodic arrangements |
| title_sort | density functional and hybrid qm mm calculations of cu 13 clusters with alkylthiolate ligands and their two dimensional periodic arrangements |
| topic | Alkylthiogruppe (DE-588)4388556-1 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Clusterverbindungen (DE-588)4127102-6 gnd Kupferkomplexe (DE-588)4223142-5 gnd |
| topic_facet | Alkylthiogruppe Ab-initio-Rechnung Clusterverbindungen Kupferkomplexe Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010479944&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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