Electronic structure and spectroscopy of novel copper chromophores in biology:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | German |
| Veröffentlicht: |
Allensbach
UFO, Atelier für Gestaltung und Verl.
1997
|
| Ausgabe: | 1. Aufl. |
| Schriftenreihe: | UFO-Dissertation
312 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Zugl.: Konstanz, Univ., Diss., 1997 |
| Beschreibung: | 257 S. Ill., graph. Darst. |
| ISBN: | 3930803119 |
Internformat
MARC
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| 100 | 1 | |a Neese, Frank |d 1967- |e Verfasser |0 (DE-588)17309600X |4 aut | |
| 245 | 1 | 0 | |a Electronic structure and spectroscopy of novel copper chromophores in biology |c presented by Frank Neese |
| 250 | |a 1. Aufl. | ||
| 264 | 1 | |a Allensbach |b UFO, Atelier für Gestaltung und Verl. |c 1997 | |
| 300 | |a 257 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a UFO-Dissertation |v 312 | |
| 500 | |a Zugl.: Konstanz, Univ., Diss., 1997 | ||
| 650 | 0 | 7 | |a Pseudomonas stutzeri |0 (DE-588)4220565-7 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Distickstoffoxid-Reductase |0 (DE-588)4220567-0 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Kupferkomplexe |0 (DE-588)4223142-5 |2 gnd |9 rswk-swf |
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| 689 | 0 | 1 | |a Distickstoffoxid-Reductase |0 (DE-588)4220567-0 |D s |
| 689 | 0 | 2 | |a Kupferkomplexe |0 (DE-588)4223142-5 |D s |
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| 830 | 0 | |a UFO-Dissertation |v 312 |w (DE-604)BV011157546 |9 312 | |
| 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=007555484&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
Datensatz im Suchindex
| _version_ | 1805067778350120960 |
|---|---|
| adam_text |
1
INTRODUCTION
T
ABLE
OF
C
ONTENTS
A
CKNOWLEDGEMENTS
I
ZUSAMMENFASSUNG
III
S
UMMARY
VI
A
BBREVIATIONS
AND
S
YMBOLS
IX
1
INTRODUCTION
_
5
1.1
C
OPPER
PROTEINS
AND
COPPER
ENZYMES
5
1.2
C
YTOCHROME
C
OXIDASE
AND
N
2
0
REDUCTASE
7
1.3
THE
STUDY
OF
GEOMETRICAL
AND
ELECTRONIC
STRUCTURE
OF
BIOLOGICAL
COPPER
COMPLEXES
AND
MODEL
COMPOUNDS
BY
SPECTROSCOPIC
METHODS
10
1.3.1
C
HEMICAL
PROPERTIES
OF
COPPER
IONS
10
1.3.2
S
PECTROSCOPIC
METHODS
11
1.3.3
M
AGNETIC
SPECTROSCOPY
OF
CU(LL)
COMPLEXES
12
1.3.4
O
PTICAL
SPECTROSCOPY
OF
C
U
(II)
COMPLEXES
17
1.3.5
TYPE
1
COPPER
20
1.3.6
TYPE
2
COPPER
23
1.3.7TYPE3
AND
TYPE
4
COPPER
24
1.3.8
M
IXED
VALENCE
COPPER
COMPLEXES
25
1.4
C
URRENT
STATUS
OF
ELECTRONIC
STRUCTURE
CALCULATIONS
FOR
TRANSITION
METAL
COMPLEXES
28
1.5
S
COPE
OF
THE
STUDY
31
2
MATERIALS
AND
METHODS
_
32
2.1
M
ATERIALS
32
2.2
HANDLING
OF
N
ITROUS
O
XIDE
R
EDUCTASE
33
2.3
A
NALYTICAL
METHODS
33
2.3.1
PROTEIN
DETERMINATION
33
2.3.2
COPPER
DETERMINATION
34
2.3.3
D
ISULFIDE
AND
THIOL
DETERMINATION
34
2.3.4
T
ITRATIONS
34
2.3.5
EXPERIMENTS
UNDER
EXCLUSION
OF
DIOXYGEN
35
2.4
S
PECTROSCOPIC
M
ETHODS
35
2.4.1
EPR
SPECTROSCOPY
35
2.4.2
EPR
QUANTITATION
36
2.4.3
ENDOR
SPECTROSCOPY
36
2.4.4
UV/VIS
SPECTROSCOPY
37
1
INTRODUCTION
2
2.4.5
EXAFS
SPECTROSCOPY
37
2.4.6
P
REPARATION
OF
SAMPLES
FOR
EXAFS
SPECTROSCOPY
38
2.4.7
P
REPARATION
OF
SAMPLES
FOR
ENDOR
SPECTROSCOPY
38
2.4.8
P
REPARATION
OF
SAMPLES
FOR
MCD
SPECTROSCOPY
38
2.5
F
AST
KINETIC
METHODS
38
2.5.1
S
TOPPED
FLOW
EXPERIMENTS
38
2.5.2
L
ASERFLASHPHOTOLYSISEXPERIMENTS
39
2.6
THEORETICAL
METHODS
40
2.6.1
S
IMULATION
OF
EPR
SPECTRA
40
2.6.2
S
IMULATION
OF
ENDOR
SPECTRA
40
2.6.3
G
AUSSIAN
RESOLUTION
OF
UV/
VIS
,
CD
AND
MCD
SPECTRA
41
2.6.4
S
EMIEMPIRICAL
QUANTUM
CHEMICAL
CALCULATIONS
41
2.6.5
A
B
INITIO
DFT
AND
HF
SOFTWARE
43
2.6.6
C
OORDINATES
USED
FOR
MO
CALCULATIONS
44
2.6.7
M
OLECULAR
MODELLING
SOFTWARE
46
2.6.8
K
INETIC
ANALYSIS
,
FITTING
AND
GRAPHING
SOFTWARE
46
3
RESULTS
_
47
3.1
EPR
SPECTROSCOPY
OF
CU
A
IN
NJOR
47
3.1.1
MULTIFREQUENCY
EPR
SPECTROSCOPY
OF
"
"
CU
/'
'
N-HISTIDINE
ENRICHED
SAMPLES
47
3.1.2
S
IMULATION
OF
EPR
SPECTRA
50
3.1.3
I
NTERPRETATION
OF
SPIN
H
AMILTONIAN
PARAMETERS
53
3.1.4
LEFE
DATA
FOR
N
2
0R
55
3.2
ENDOR
SPECTROSCOPY
OF
CU
A
IN
NJOR
57
3.2.1
DESCRIPTION
OF
ENDOR
SPECTRA
57
3.2.2
A
SSIGNMENT
OF
NITROGEN
HYPERFINE
COUPLINGS
59
3.2.3
A
SSIGNMENT
OF
PROTON
HYPERFINE
COUPLINGS
62
3.2.4
INTERPRETATION
OF
NITROGEN
HYPERFINE
COUPLINGS
64
3.2.5
INTERPRETATION
OF
PROTON
HYPERFINE
COUPLINGS
64
3.2.6
D
IFFERENCES
BETWEEN
N
2
0R
1
AND
N
2
0R
5
71
3.3
EXAFS
SPECTROSCOPY
OF
N
2
OR
74
3.4
A
BSORPTION
,
CD
AND
MCD
SPECTRA
OF
CU
A
CONTAINING
PROTEINS
80
3.5
MO
CALCULATIONS
ON
CU
A
AND
MODEL
COMPLEXES
86
3.5.1
FRAGMENT
ORBITAL
INTERACTIONS
87
3.5.2
C
HARGE
AND
S
PIN
DISTRIBUTION
,
BONDING
RELATIONSHIPS
AND
GROUND
STATES
99
3.5.3
C
ALCULATION
OF
THE
G
-
TENSOR
AND
COPPER
HYPERFINE
COUPLINGS
IN
C
U
A
102
3.5.4
N
ITROGEN
HYPERFINE
COUPLINGS
IN
C
U
A
105
3.5.5
PROTON
HYPERFINE
COUPLINGS
IN
CU
A
105
3.5.6
S
ULFUR
HYPERFINE
COUPLINGS
IN
C
U
A
106
3.5.7
INTERPRETATION
OF
THE
G-
AND
METAL
HYPERFINE
TENSORS
IN
MODEL
COMPLEXES
107
3.5.8
ASSIGNMENT
OF
THE
UV/VLS
AND
MCD
SPECTRA
OF
CU
A
108
1
INTRODUCTION
3
3.5.9
I
NTERPRETATION
OF
OPTICAL
TRANSITIONS
IN
MODEL
COMPLEXES
116
3.5.10
C
ONNECTION
BETWEEN
MO
CALCULATIONS
AND
PHENOMENOLOGICAL
THEORIES
OF
MIXED
VALENCY
120
3.5.11
P
ARTIALLY
VALENCE
TRAPPED
FORMS
OF
C
U
A
121
3.5.12
MINIMUM
ENERGY
STRUCTURE
AND
VIBRATIONAL
FREQUENCIES
FOR
CU
A
124
3.5.13
MO
CALCULATIONS
ON
THE
TYPE
1
COPPER
SITE
IN
PLASTOCYANIN
AND
NITRITE
REDUCTASE.
127
3.6
INTERACTION
OF
N
2
OR
WITH
SMALL
MOLECULES
AND
PROPERTIES
OF
CU
Z
131
3.6.1
S
PECTROSCOPIC
PROPERTIES
OF
THE
REDUCED
COPPER
SITE
IN
N
2
OR
131
3.6.2
E
VIDENCE
FOR
A
SECOND
PARAMAGNETIC
CENTER
IN
'
AS
ISOLATED
'
N
2
OR
I
33
3.6.3
EPR
OF
N
2
OR
UNDER
DENATURATING
CONDITIONS
135
3.6.4
INTERACTION
WITH
N
3
'
135
3.6.5
H
IGH
P
H
FORM
OF
N
2
OR
137
3.6.6
INTERACTION
WITH
H
2
O
2
138
3.6.7
I
NTERACTION
WITH
C
L
',
B
R
"
AND
I
'
140
3.6.8
I
NTERACTION
WITH
H
2
147
3.7
APO-ENZYME
AND
RECONSTITUTION
149
3.8
R
APID
KINETIC
EXPERIMENTS
152
3.8.1
S
TOPPED
FLOW
EXPERIMENTS
153
3.8.2
L
ASERFLASHEXPERIMENTS
154
4
DISCUSSION
_
159
4.1
T
HEORETICAL
METHODS
FOR
THE
INTERPRETATION
OF
EPR,
ENDOR,
UV/VIS
AND
MCD
S
PECTRA
160
4.2
E
LECTRONIC
STRUCTURE
AND
SPECTROSCOPY
OF
C
U
A
166
4.3
S
TRUCTURE
AND
PROPERTIES
OF
C
U
X
185
4.4
C
ONCLUDING
REMARKS
AND
OUTLOOK
194
5
APPENDIX
122
5.1
T
HE
INDO/S
METHOD
AS
A
TOOL
FOR
THE
INTERPRETATION
OF
THE
SPECTROSCOPIC
PROPERTIES
OF
MONONUCLEAR
CU(II)
COMPLEXES
197
5.1.1
G-VALUES
AND
COPPER
HYPERFINE
COUPLINGS
197
5.1.2
D-D
TRANSITION
ENERGIES
199
5.2
N
ITROGEN
HYPERFINE
INTERACTIONS
IN
SMALL
C
U
(II)
COMPLEXES
200
5.2.1
T
HEORY
201
5.2.2
C
ALCULATIONS
203
5.2.3
C
ONCLUSION
204
5.3
T
HE
MIXED
VALENCE
PHENOMENON
IN
EPR
SPECTROSCOPY
206
5.3.1
MIXED
VALENCE
THEORY.
206
5.3.2
EPR
SPECTRA
OF
MIXED
VALENCE
DIMERS.
207
1
INTRODUCTION
4
5.3.3
T
HE
S
YSTEM
GAND
M
ETAL
H
YPERFINE
T
ENSORS
.
209
5.4
A
NALYSIS
OF
THE
MCD
BEHAVIOR
OF
B
3
U
- B
I
C
AND
B
3
U
-
F
A ;
TRANSITIONS
IN
THE
D
1
R
POINT
GROUP
210
5.5
ROHF-CIS
DESCRIPTION
OF
MOLECULES
IN
DOUBLET
STATES
AND
THEIR
SPECTROSCOPIC
PROPERTIES
213
5.5.1
N
OTATION
213
5.5.2
T
HE
ROHF
-SCF
METHOD
FOR
NONDEGENERATE
SPIN
DOUBLETS
215
5.5.3
C
ONFIGURATION
STATE
FUNCTIONS
216
5.5.4
M
ATRIX
ELEMENTS
OF
THE
ELECTRON
-
ELECTRON
INTERACTION
218
5.5.5
M
ATRIX
ELEMENTS
OF
ONE
ELECTRON
OPERATORS
219
5.5.6
V
ARIATIONAL
INCLUSION
OF
SPIN
-
ORBIT
COUPLING
222
5.5.7
P
ERTUBAHONAL
INCLUSION
OF
SPIN
-
ORBIT
-
COUPLING
224
5.5.8
C
ALCULATION
OF
PARTIAL
CHARGES
AND
SPIN
POPULATIONS
224
5.5.9
C
ALCULATION
OF
SPECTRAL
PARAMETERS
225
6
LITERATURE
_
231
7
CURRICULUM
VITAE
AND
LIST
OF
PUBLICATIONS
_
255 |
| any_adam_object | 1 |
| author | Neese, Frank 1967- |
| author_GND | (DE-588)17309600X |
| author_facet | Neese, Frank 1967- |
| author_role | aut |
| author_sort | Neese, Frank 1967- |
| author_variant | f n fn |
| building | Verbundindex |
| bvnumber | BV011254428 |
| classification_rvk | WD 5380 |
| classification_tum | CHE 832d BIO 310d |
| ctrlnum | (OCoLC)40304163 (DE-599)BVBBV011254428 |
| discipline | Biologie Chemie |
| edition | 1. Aufl. |
| format | Book |
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| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV011254428 |
| illustrated | Illustrated |
| indexdate | 2024-07-20T03:39:37Z |
| institution | BVB |
| isbn | 3930803119 |
| language | German |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007555484 |
| oclc_num | 40304163 |
| open_access_boolean | |
| owner | DE-91 DE-BY-TUM DE-29T DE-355 DE-BY-UBR DE-83 DE-11 |
| owner_facet | DE-91 DE-BY-TUM DE-29T DE-355 DE-BY-UBR DE-83 DE-11 |
| physical | 257 S. Ill., graph. Darst. |
| publishDate | 1997 |
| publishDateSearch | 1997 |
| publishDateSort | 1997 |
| publisher | UFO, Atelier für Gestaltung und Verl. |
| record_format | marc |
| series | UFO-Dissertation |
| series2 | UFO-Dissertation |
| spelling | Neese, Frank 1967- Verfasser (DE-588)17309600X aut Electronic structure and spectroscopy of novel copper chromophores in biology presented by Frank Neese 1. Aufl. Allensbach UFO, Atelier für Gestaltung und Verl. 1997 257 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier UFO-Dissertation 312 Zugl.: Konstanz, Univ., Diss., 1997 Pseudomonas stutzeri (DE-588)4220565-7 gnd rswk-swf Distickstoffoxid-Reductase (DE-588)4220567-0 gnd rswk-swf Kupferkomplexe (DE-588)4223142-5 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Pseudomonas stutzeri (DE-588)4220565-7 s Distickstoffoxid-Reductase (DE-588)4220567-0 s Kupferkomplexe (DE-588)4223142-5 s DE-604 UFO-Dissertation 312 (DE-604)BV011157546 312 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007555484&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Neese, Frank 1967- Electronic structure and spectroscopy of novel copper chromophores in biology UFO-Dissertation Pseudomonas stutzeri (DE-588)4220565-7 gnd Distickstoffoxid-Reductase (DE-588)4220567-0 gnd Kupferkomplexe (DE-588)4223142-5 gnd |
| subject_GND | (DE-588)4220565-7 (DE-588)4220567-0 (DE-588)4223142-5 (DE-588)4113937-9 |
| title | Electronic structure and spectroscopy of novel copper chromophores in biology |
| title_auth | Electronic structure and spectroscopy of novel copper chromophores in biology |
| title_exact_search | Electronic structure and spectroscopy of novel copper chromophores in biology |
| title_full | Electronic structure and spectroscopy of novel copper chromophores in biology presented by Frank Neese |
| title_fullStr | Electronic structure and spectroscopy of novel copper chromophores in biology presented by Frank Neese |
| title_full_unstemmed | Electronic structure and spectroscopy of novel copper chromophores in biology presented by Frank Neese |
| title_short | Electronic structure and spectroscopy of novel copper chromophores in biology |
| title_sort | electronic structure and spectroscopy of novel copper chromophores in biology |
| topic | Pseudomonas stutzeri (DE-588)4220565-7 gnd Distickstoffoxid-Reductase (DE-588)4220567-0 gnd Kupferkomplexe (DE-588)4223142-5 gnd |
| topic_facet | Pseudomonas stutzeri Distickstoffoxid-Reductase Kupferkomplexe Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007555484&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV011157546 |
| work_keys_str_mv | AT neesefrank electronicstructureandspectroscopyofnovelcopperchromophoresinbiology |