Empirical force field and ab initio calculations on classical localized and delocalized carbocations:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
1996
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Erlangen-Nürnberg, Univ., Diss., 1996. - In engl. Sprache |
| Beschreibung: | 215 S. graph. Darst. |
Internformat
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
|---|---|---|---|
| 001 | BV010844025 | ||
| 003 | DE-604 | ||
| 005 | 19970205 | ||
| 007 | t | ||
| 008 | 960711s1996 d||| m||| 00||| engod | ||
| 016 | 7 | |a 948095636 |2 DE-101 | |
| 035 | |a (OCoLC)613700614 | ||
| 035 | |a (DE-599)BVBBV010844025 | ||
| 040 | |a DE-604 |b ger |e rakddb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-29 |a DE-29T |a DE-12 |a DE-355 |a DE-83 |a DE-11 |a DE-188 | ||
| 084 | |a VK 5800 |0 (DE-625)147412:253 |2 rvk | ||
| 100 | 1 | |a Reindl, Bernd |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Empirical force field and ab initio calculations on classical localized and delocalized carbocations |c von Bernd Reindl |
| 264 | 1 | |c 1996 | |
| 300 | |a 215 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Erlangen-Nürnberg, Univ., Diss., 1996. - In engl. Sprache | ||
| 502 | |a Erlangen-Nürnberg, Univ., Diss., 1996 | ||
| 650 | 0 | 7 | |a Kraftfeld-Rechnung |0 (DE-588)4134423-6 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Carbokation |0 (DE-588)4147294-9 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a Carbokation |0 (DE-588)4147294-9 |D s |
| 689 | 0 | 1 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |D s |
| 689 | 0 | 2 | |a Kraftfeld-Rechnung |0 (DE-588)4134423-6 |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=007249191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-007249191 | |
Datensatz im Suchindex
| _version_ | 1807502018520023040 |
|---|---|
| adam_text |
CONTENTS
1.
INTRODUCTION
.
1
1.1
HISTORICAL
OVERVIEW
.
1
1.2
EXPERIMENTAL
METHODS
.
2
1.3
COMPUTATIONAL
METHODS
.
4
1.3.1
AB
INITIO
CALCULATIONS
.
4
1.3.2
CALCULATIONS
OF
13
C
NMR
CHEMICAL
SHIFTS
.
5
1.3.3
SEMIEMPIRICAL
METHODS
.
5
1.3.4
FORCE
HELD
CALCULATIONS
.
6
1.4
CLASSICAL
AND
NON-CLASSICAL
CARBOCATIONS
.
7
2.
A
NEW
METHOD
FOR
EMPIRICAL
FORCE
FIELD
CALCULATIONS
ON
LOCALIZED
AND
DELOCALIZED
CARBOCATIONS
.
13
2.1
INTRODUCTION
.
13
2.2
CALCULATIONAL
PROCEDURES
.
15
2.3
DEVELOPMENT
OF
THE
NEW
METHOD
.
16
2.3.1
BASIC
CHANGES
.
16
2.3.2
SYSTEMS
WITHOUT
HYPERCONJUGATION
.
17
2.3.3
SYSTEMS
WITH
HYPERCONJUGATION
.
19
2.3.4
REPULSIVE
FORCES
.
32
2.3.5
GEOMETRY
PARAMETERS
.
34
2.3.6
PARAMETERIZATION
OF
HEATS
OF
FORMATION
.
43
2.4
EXAMPLES
.
53
2.4.1
ALLYL
CATION
.
53
2.4.2
1-METHYLALLYL
CATION
.
54
2.4.3
1,1
-DIMETHYLALLYL
CATION
.
56
2.4.4
A,A-DIMETHYLBENZYL
CATION
.
56
2.4.5
3-METHYL-3-PENTYL
CATION
.
58
2.4.6
CYCLOPENTYL
CATION
.
59
2.4.7
1-ADAMANTYL
CATION
.
59
2.5
CONFORMATIONAL
ANALYSIS
.
60
2.5.1
CYCLOHEXYL
CATION
.
60
2.5.2
2-PROPYL
CATION
.
62
2.5.3
T-BUTYL
CATION
.
63
2.6
CONCLUSIONS
.
65
3.
EMPIRICAL
FORCE
FIELD
AND
AB
INITIO
CALCULATIONS
ON
ALLYL
CATIONS
.
70
3.1
INTRODUCTION
.
70
3.2
METHODS
.
71
3.3
THE
PARENT
ALLYL
CATION
.
72
3.4
ALKYLATED
OPEN
CHAIN
ALLYL
CATIONS
.
76
3.4.1
THE
2-METHYLALLYL
CATION
.
76
3.4.2
SUBSTITUTION
OF
TERMINAL
ALLYL
CARBONS
BY
ONE
ALKYL
GROUP
.
78
3.4.3
ALLYL
CATIONS
WITH
GEMINAL
ALKYL
GROUPS
.
82
3.4.4
(,Z)-ISOMERISM
IN
THE
ALLYL
SYSTEM
.
88
3.4.5
MMP2
ISOMERIC
ALLYL
CALION
DIFFERENCES
.
89
3.4.6
HEATS
OF
FORMATION
.
89
3.5
CYCLIC
ALLYL
CATIONS
.
94
3.5.1
CYCLOPENTENYL
CATIONS
.
94
3.5.2
THE
HOMOCYCLOPROPENYL
CATION
-
A
HOMOAROMATIC
2N-ELECTRON
SYSTEM?
.
96
3.6
1,3
TT-OVERLAP
EFFECTS
IN
ALKYLATED
ALLYL
CATIONS
.
97
3.7
CONCLUSIONS
.
99
4.
EMPIRICAL
FORCE
FIELD
AND
AB
INITIO
CALCULATIONS
ON
DELOCALIZED
OPEN
CHAIN
CATIONS
.
105
4.1
INTRODUCTION
.
105
4.2
METHODS
.
106
4.3
THE
1,3
PENTADIEN-5-YL
SYSTEM
.
107
4.3.1
THE
PARENT
CATION
.
107
4.3.2
SUBSTITUTION
BY
ONE
METHYL
GROUP
.
116
4.3.3
THE
2-VINYLALLYL
SYSTEM
.
118
4.4
LARGER
SYSTEMS
.
120
4.4.1
UNMETHYLATED
SYSTEMS
.
120
4.4.2
1
-METHYLPOLYENYL
CATIONS
.
'.
.
123
4.5
HEATS
OF
FORMATION
.
123
4.6
RESONANCE
EFFECTS
OF
VINYL
GROUPS
.
128
4.7
NON-BONDED
RESONANCE
EFFECTS
IN
LARGE
DELOCALIZED
CATIONS
.
130
4.8
CONCLUSIONS
.
132
5.
EMPIRICAL
FORCE
FIELD
AND
AB
INITIO
CALCULATIONS
ON
BENZYLIC
AND
CYCLIC
DELOCALIZED
CATIONS
.
136
5.1
INTRODUCTION
.
136
5.2
METHODS
.
137
5.3
BENZYL
CATIONS
.
138
5.3.1
THE
PARENT
BENZYL
CATION
.
138
5.3.2
METHYL
GROUP
SUBSTITUTION
.
145
5.3.3
SUBSTITUTION
BY
PHENYL
RINGS
.
154
5.4
PHENYL
SUBSTITUTION
AT
DELOCALIZED
OPEN
CHAIN
POLYENYL
CATIONS
.157
5.4.1
THE
1-PHENYLALLYL
CATIONS
.157
5.4.2
THE
2-PHENYLALLYL
CATION
.158
5.4.3
THE
L-PHENYL-L,3-PENTADIEN-5-YL
CATIONS
.
160
5.4.4
RESONANCE
EFFECTS
OF
BENZENE
RINGS
.
161
5.5
TROPYLIUM
CATIONS
.
164
5.5.1
THE
TROPYLIUM
CATION
.
164
5.5.2
THE
METHYLTROPYLIUM
CATION
.165
5.5.3
THE
HOMOTROPYLIUM
CATION
.
165
5.6
BENZENE
.
166
5.7
CONCLUSIONS.
.167
6.
EMPIRICAL
FORCE
FIELD
AND
AB
INITIO
CALCULATIONS
ON
CYCLOPENTADIENYL
CATIONS
.
172
6.1
INTRODUCTION
.
172
6.2
METHODS
.173
6.3
THE
SINGLET
CYCLOPENTADIENYL
CATION
.
174
6.4
SUBSTITUTION
BY
ONE
ALKYL
GROUP
.
181
6.4.1
THE
METHYLCYCLOPENTADIENYL
CATION
.
181
6.4.2
THE
ETHYLCYCLOPENTADIENYL
CATION
.
186
6.4.3
THE
N-PROPYL
AND
N-BUTYLCYCLOPENTADIENYL
CATIONS
.
186
6.4.4
THE
I-PROPYLCYCLOPENTADIENYL
CATION
.
190
6.4.5
THE
T-BUTYLCYCLOPENTADIENYL
CATION
.
193
6.5
SUBSTITUTION
BY
TWO
METHYL
GROUPS
.
194
6.5.1
THE
1,2-DIMETHYLCYCLOPENTADIENYL
CATION
.
194
6.5.2
THE
1,3-DIMETHYLCYCLOPENTADIENYL
CATION
.
195
6.6
SUBSTITUTION
BY
MORE
METHYL
GROUPS
.
195
6.7
CONCLUSIONS
.
196
ZUSAMMENFASSUNG
.
200 |
| any_adam_object | 1 |
| author | Reindl, Bernd |
| author_facet | Reindl, Bernd |
| author_role | aut |
| author_sort | Reindl, Bernd |
| author_variant | b r br |
| building | Verbundindex |
| bvnumber | BV010844025 |
| classification_rvk | VK 5800 |
| ctrlnum | (OCoLC)613700614 (DE-599)BVBBV010844025 |
| discipline | Chemie / Pharmazie |
| format | Thesis Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>00000nam a2200000 c 4500</leader><controlfield tag="001">BV010844025</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">19970205</controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">960711s1996 d||| m||| 00||| engod</controlfield><datafield tag="016" ind1="7" ind2=" "><subfield code="a">948095636</subfield><subfield code="2">DE-101</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)613700614</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV010844025</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakddb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-29</subfield><subfield code="a">DE-29T</subfield><subfield code="a">DE-12</subfield><subfield code="a">DE-355</subfield><subfield code="a">DE-83</subfield><subfield code="a">DE-11</subfield><subfield code="a">DE-188</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VK 5800</subfield><subfield code="0">(DE-625)147412:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Reindl, Bernd</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Empirical force field and ab initio calculations on classical localized and delocalized carbocations</subfield><subfield code="c">von Bernd Reindl</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">1996</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">215 S.</subfield><subfield code="b">graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Erlangen-Nürnberg, Univ., Diss., 1996. - In engl. Sprache</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">Erlangen-Nürnberg, Univ., Diss., 1996</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Kraftfeld-Rechnung</subfield><subfield code="0">(DE-588)4134423-6</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Carbokation</subfield><subfield code="0">(DE-588)4147294-9</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Ab-initio-Rechnung</subfield><subfield code="0">(DE-588)4141062-2</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4113937-9</subfield><subfield code="a">Hochschulschrift</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Carbokation</subfield><subfield code="0">(DE-588)4147294-9</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Ab-initio-Rechnung</subfield><subfield code="0">(DE-588)4141062-2</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="2"><subfield code="a">Kraftfeld-Rechnung</subfield><subfield code="0">(DE-588)4134423-6</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007249191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="943" ind1="1" ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-007249191</subfield></datafield></record></collection> |
| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV010844025 |
| illustrated | Illustrated |
| indexdate | 2024-08-16T00:30:49Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007249191 |
| oclc_num | 613700614 |
| open_access_boolean | |
| owner | DE-29 DE-29T DE-12 DE-355 DE-BY-UBR DE-83 DE-11 DE-188 |
| owner_facet | DE-29 DE-29T DE-12 DE-355 DE-BY-UBR DE-83 DE-11 DE-188 |
| physical | 215 S. graph. Darst. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
| publishDateSort | 1996 |
| record_format | marc |
| spelling | Reindl, Bernd Verfasser aut Empirical force field and ab initio calculations on classical localized and delocalized carbocations von Bernd Reindl 1996 215 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Erlangen-Nürnberg, Univ., Diss., 1996. - In engl. Sprache Erlangen-Nürnberg, Univ., Diss., 1996 Kraftfeld-Rechnung (DE-588)4134423-6 gnd rswk-swf Carbokation (DE-588)4147294-9 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Carbokation (DE-588)4147294-9 s Ab-initio-Rechnung (DE-588)4141062-2 s Kraftfeld-Rechnung (DE-588)4134423-6 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007249191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Reindl, Bernd Empirical force field and ab initio calculations on classical localized and delocalized carbocations Kraftfeld-Rechnung (DE-588)4134423-6 gnd Carbokation (DE-588)4147294-9 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| subject_GND | (DE-588)4134423-6 (DE-588)4147294-9 (DE-588)4141062-2 (DE-588)4113937-9 |
| title | Empirical force field and ab initio calculations on classical localized and delocalized carbocations |
| title_auth | Empirical force field and ab initio calculations on classical localized and delocalized carbocations |
| title_exact_search | Empirical force field and ab initio calculations on classical localized and delocalized carbocations |
| title_full | Empirical force field and ab initio calculations on classical localized and delocalized carbocations von Bernd Reindl |
| title_fullStr | Empirical force field and ab initio calculations on classical localized and delocalized carbocations von Bernd Reindl |
| title_full_unstemmed | Empirical force field and ab initio calculations on classical localized and delocalized carbocations von Bernd Reindl |
| title_short | Empirical force field and ab initio calculations on classical localized and delocalized carbocations |
| title_sort | empirical force field and ab initio calculations on classical localized and delocalized carbocations |
| topic | Kraftfeld-Rechnung (DE-588)4134423-6 gnd Carbokation (DE-588)4147294-9 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| topic_facet | Kraftfeld-Rechnung Carbokation Ab-initio-Rechnung Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007249191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT reindlbernd empiricalforcefieldandabinitiocalculationsonclassicallocalizedanddelocalizedcarbocations |