Plattenspieler trans-Orbitale - Versionsgeschichte

Fkoehler am 22. Dezember 2009 um 14:41 Uhr

2009-12-22T14:41:29Z

← Nächstältere Version		Version vom 22. Dezember 2009, 14:41 Uhr
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			{{:Theoretische Untersuchungen zu den Plattenspieler-Molekülen}}

	== Struktur ==		== Struktur ==

Fkoehler: /* DOS-Spektrum */

2009-08-06T13:08:08Z

DOS-Spektrum

← Nächstältere Version		Version vom 6. August 2009, 13:08 Uhr
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	== Orbitale ==		== Orbitale ==

	=== ~~DOS~~-Spektrum ===		=== STS-Spektrum ===

	[[Image:Plattenspieler_trans_DOS.png]]		<!-- [[Image:Plattenspieler_trans_DOS.png]] -->
	[[Image:STS-Spektrum_Plattenspieler.png]]		[[Image:STS-Spektrum_Plattenspieler.png]]

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T13:06:19Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 13:06 Uhr
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	We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

	The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs in our DFT calculations (E<sub>cis</sub>=-2.58 eV(MO=222)), (E<sub>trans</sub>=-2.85 eV(MO=222)).		The peak at about -1.7 eV in the spectrum of the ''trans'' isomer and at -1.6 eV in the ''cis'' isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs in our DFT calculations (E<sub>cis</sub>=-2.58 eV(MO=222)), (E<sub>trans</sub>=-2.85 eV(MO=222)).

			The lower energy of the ''trans'' LUMO as compared to the ''cis'' thus is also in agreement with the STS spectrum.

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T13:03:04Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 13:03 Uhr
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	We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

	The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs in our DFT calculations (E<sub>cis</sub>=-2.58 eV(MO=222)), (E<sub>trans</sub>=-2.48 eV(MO=222)).		The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs in our DFT calculations (E<sub>cis</sub>=-2.58 eV(MO=222)), (E<sub>trans</sub>=-2.85 eV(MO=222)).

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T13:02:36Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 13:02 Uhr
Zeile 56:		Zeile 56:
	We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

	The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs ~~of the azo~~		The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs in our DFT calculations (E<sub>cis</sub>=-2.58 eV(MO=222)), (E<sub>trans</sub>=-2.48 eV(MO=222)).

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T13:00:34Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 13:00 Uhr
Zeile 55:		Zeile 55:

	We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

			The peak at about -1.7 eV in the spectrum of the trans isomer and at -1.6 eV in the cis isomer can be assigned to the 𝜋<sup>*</sup> orbitals of the azopyridine units, which are the LUMOs of the azo

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T12:55:47Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 12:55 Uhr
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	According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).		According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).

	We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The ~~lone pair orbitals at the~~ azo group of the ''cis'' isomer ~~have their maximum elevation~~ pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The azo group of the ''cis'' isomer is the highest part of the molecule with respect to the surface and its lone pair orbitals are pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T12:51:41Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 12:51 Uhr
Zeile 54:		Zeile 54:
	According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).		According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).

	We therefore identify the signal at ~~2eV~~ in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The lone pair orbitals at the azo group of the ''cis'' isomer have their maximum elevation pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.		We therefore identify the signal at -1 eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The lone pair orbitals at the azo group of the ''cis'' isomer have their maximum elevation pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T12:51:09Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 12:51 Uhr
Zeile 53:		Zeile 53:

	According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).		According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).

			We therefore identify the signal at 2eV in the STS spectrum of the ''cis'' isomer as the lone pair orbital mainly located at the azo-group of the azopyridine unit (MO=219). The lone pair orbitals at the azo group of the ''cis'' isomer have their maximum elevation pointing away from the surface and thus are exposed to the STM tip which gives rise to a large signal.

Fkoehler: /* Interpretation of STS-spectra */

2009-08-06T12:45:52Z

Interpretation of STS-spectra

← Nächstältere Version		Version vom 6. August 2009, 12:45 Uhr
Zeile 52:		Zeile 52:
	=== Interpretation of STS-spectra ===		=== Interpretation of STS-spectra ===

	According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219~~, n type orbital~~)), (E<sub>trans</sub>=-6.53 eV(MO=216~~, n type orbital~~)).		According to our DFT-calculations (B3LYP/6-311+G*) the ''n'' and 𝜋 orbitals of the diazapyridine unit differ in the ''cis'' and ''trans'' configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit (n type orbital) is considerably higher in energy for the ''cis'' as compared to the ''trans'' isomer (E<sub>cis</sub>=-6.19 eV(MO=219)), (E<sub>trans</sub>=-6.53 eV(MO=216)).